(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-3-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one

C30H48O5 — CID 71745149

IUPAC(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-3-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
SMILESCC(C)(O)[C@@H](O)[C@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)C(=O)O1
InChIInChI=1S/C30H48O5/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(35-25(17)33)24(32)27(3,4)34/h8,17-19,21-24,31-32,34H,9-16H2,1-7H3/t17-,18-,19-,21+,22-,23-,24-,28+,29-,30+/m0/s1
InChIKeyQDVOKJAQMSSOJK-FQARURFKSA-N
MW488.71 g/mol
LogP5.02
Rot. Bonds3

About (3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-3-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one

(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-3-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one (PubChem CID 71745149) has the molecular formula C30H48O5 and a molecular weight of 488.71 g/mol. Its IUPAC name is (3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-3-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-3-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
PubChem CID71745149
Molecular FormulaC30H48O5
Molecular Weight488.71 g/mol
Exact Mass488.35
IUPAC Name(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-3-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
SMILESCC(C)(O)[C@@H](O)[C@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)C(=O)O1
InChIInChI=1S/C30H48O5/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(35-25(17)33)24(32)27(3,4)34/h8,17-19,21-24,31-32,34H,9-16H2,1-7H3/t17-,18-,19-,21+,22-,23-,24-,28+,29-,30+/m0/s1
InChIKeyQDVOKJAQMSSOJK-FQARURFKSA-N
XLogP5.02
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-3-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-3-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The IUPAC name of (3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-3-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one (CID 71745149) is (3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-3-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one.
What is the SMILES notation for (3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-3-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The canonical SMILES for (3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-3-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one is CC(C)(O)[C@@H](O)[C@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)C(=O)O1.
What is the InChIKey of (3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-3-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The InChIKey is QDVOKJAQMSSOJK-FQARURFKSA-N. The full InChI is InChI=1S/C30H48O5/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(35-25(17)33)24(32)27(3,4)34/h8,17-19,21-24,31-32,34H,9-16H2,1-7H3/t17-,18-,19-,21+,22-,23-,24-,28+,29-,30+/m0/s1.
What are the key properties of (3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-3-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?
(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-3-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one has a molecular weight of 488.71 g/mol, XLogP of 5.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-3-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one is sourced from PubChem (CID 71745149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).