Scutebata C

CAT: 0926-HYB18159-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-HYB18159-01Size:5 mg

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CAS Number

1207181-59-6

MDL Number

MFCD20260725

Smiles

CC1=CCCC2C1 (C (C (C (C2 (C) C (CC3=C (C (=O) OC3) O) OC (=O) C) (C) O) O) OC (=O) C4=CN=CC=C4) C

Molecular Formula

C28H35NO9

Molecular Weight

529.6 g/mol

Controlled

Chemical Information

Scutebata C

CAS Number	1207181-59-6
PubChem CID	46183386
IUPAC Name	[(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(4-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-2,3-dihydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
Molecular Formula	C28H35NO9
Molecular Weight	529.6
XLogP	2
Topological Polar Surface Area	152
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Heavy Atom Count	38
Formal Charge	0
Complexity	1050

SMILES

CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)[C@H](CC3=C(C(=O)OC3)O)OC(=O)C)(C)O)O)OC(=O)C4=CN=CC=C4)C

InChI

InChI=1S/C28H35NO9/c1-15-8-6-10-19-26(15,3)23(38-24(33)17-9-7-11-29-13-17)22(32)28(5,35)27(19,4)20(37-16(2)30)12-18-14-36-25(34)21(18)31/h7-9,11,13,19-20,22-23,31-32,35H,6,10,12,14H2,1-5H3/t19-,20-,22-,23-,26-,27-,28-/m0/s1

InChIKey

ZZDJHMJHKZYAFI-MDLIPRPFSA-N

Chemical Structure

2D Structure

CAS: 1207181-59-6

CID: 46183386

Formula: C28H35NO9

MW: 529.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	529.6
XLogP3	2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	529.23118169
Monoisotopic Mass	529.23118169
Topological Polar Surface Area	152 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	1050
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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