[(8R,9S,13S,14S,17S)-2,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate

C24H32O9 — CID 101074460

IUPAC[(8R,9S,13S,14S,17S)-2,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
SMILESC[C@]12CC[C@@H]3c4cc(O)c(OC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C24H32O9/c1-24-7-6-12-13(15(24)4-5-19(24)28)3-2-11-8-18(16(26)9-14(11)12)33-23(32)22(31)21(30)20(29)17(27)10-25/h8-10,12-13,15,17,19-22,26-31H,2-7H2,1H3/t12-,13+,15-,17-,19-,20+,21-,22-,24-/m0/s1
InChIKeyPEFLVYMZXGCZJY-LMDDYKMUSA-N
MW464.51 g/mol
LogP0.16
Rot. Bonds6

About [(8R,9S,13S,14S,17S)-2,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate

[(8R,9S,13S,14S,17S)-2,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate (PubChem CID 101074460) has the molecular formula C24H32O9 and a molecular weight of 464.51 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-2,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17S)-2,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
PubChem CID101074460
Molecular FormulaC24H32O9
Molecular Weight464.51 g/mol
Exact Mass464.20
IUPAC Name[(8R,9S,13S,14S,17S)-2,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
SMILESC[C@]12CC[C@@H]3c4cc(O)c(OC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C24H32O9/c1-24-7-6-12-13(15(24)4-5-19(24)28)3-2-11-8-18(16(26)9-14(11)12)33-23(32)22(31)21(30)20(29)17(27)10-25/h8-10,12-13,15,17,19-22,26-31H,2-7H2,1H3/t12-,13+,15-,17-,19-,20+,21-,22-,24-/m0/s1
InChIKeyPEFLVYMZXGCZJY-LMDDYKMUSA-N
XLogP0.16
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 50.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(8R,9S,13S,14S,17S)-2,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate with MolForge

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Related Compounds

(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde
CID 57220834
(8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 133126652
[(8R,9S,13S,14S,17S)-2-(1,1-difluoroethyl)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11257446
(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol
CID 11761880
1-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone
CID 11130838
(8R,9S,13S,14S)-2-amino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11415389
[(13S,17S)-17-hydroxy-13-methyl-2-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 10135454
CID 169423931
CID 169423931
(8R,9S,13S,14S,17R)-2-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70017600
acetic acid;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158530007
(13S,17S)-2-(2-fluoroethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 25023215
(8R,9S,13S,14S,17R)-2-(1-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 91251295

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17S)-2,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?
The IUPAC name of [(8R,9S,13S,14S,17S)-2,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate (CID 101074460) is [(8R,9S,13S,14S,17S)-2,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate.
What is the SMILES notation for [(8R,9S,13S,14S,17S)-2,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?
The canonical SMILES for [(8R,9S,13S,14S,17S)-2,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate is C[C@]12CC[C@@H]3c4cc(O)c(OC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of [(8R,9S,13S,14S,17S)-2,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?
The InChIKey is PEFLVYMZXGCZJY-LMDDYKMUSA-N. The full InChI is InChI=1S/C24H32O9/c1-24-7-6-12-13(15(24)4-5-19(24)28)3-2-11-8-18(16(26)9-14(11)12)33-23(32)22(31)21(30)20(29)17(27)10-25/h8-10,12-13,15,17,19-22,26-31H,2-7H2,1H3/t12-,13+,15-,17-,19-,20+,21-,22-,24-/m0/s1.
What are the key properties of [(8R,9S,13S,14S,17S)-2,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?
[(8R,9S,13S,14S,17S)-2,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate has a molecular weight of 464.51 g/mol, XLogP of 0.16, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17S)-2,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate is sourced from PubChem (CID 101074460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).