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

C30H46O4 — CID 139037067

IUPAC(5R,9R,10R,13S,14S,17S)-17-[(3S,5R)-5-hydroxy-5-(2-methylpropanoyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)C(=O)[C@@]1(O)C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)CO1
InChIInChI=1S/C30H46O4/c1-18(2)25(32)30(33)16-19(17-34-30)20-10-14-29(7)22-8-9-23-26(3,4)24(31)12-13-27(23,5)21(22)11-15-28(20,29)6/h8,18-21,23,33H,9-17H2,1-7H3/t19-,20+,21+,23+,27-,28+,29-,30-/m1/s1
InChIKeyNWCFROOEYCWLBC-LONRBHIHSA-N
MW470.69 g/mol
LogP6.11
Rot. Bonds3

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

(5R,9R,10R,13S,14S,17S)-17-[(3S,5R)-5-hydroxy-5-(2-methylpropanoyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 139037067) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (5R,9R,10R,13S,14S,17S)-17-[(3S,5R)-5-hydroxy-5-(2-methylpropanoyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,9R,10R,13S,14S,17S)-17-[(3S,5R)-5-hydroxy-5-(2-methylpropanoyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID139037067
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(5R,9R,10R,13S,14S,17S)-17-[(3S,5R)-5-hydroxy-5-(2-methylpropanoyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)C(=O)[C@@]1(O)C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)CO1
InChIInChI=1S/C30H46O4/c1-18(2)25(32)30(33)16-19(17-34-30)20-10-14-29(7)22-8-9-23-26(3,4)24(31)12-13-27(23,5)21(22)11-15-28(20,29)6/h8,18-21,23,33H,9-17H2,1-7H3/t19-,20+,21+,23+,27-,28+,29-,30-/m1/s1
InChIKeyNWCFROOEYCWLBC-LONRBHIHSA-N
XLogP6.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (5R,9R,10R,13S,14S,17S)-17-[(3S,5R)-5-hydroxy-5-(2-methylpropanoyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,9R,10R,13S,14S,17S)-17-[(3S,5R)-5-hydroxy-5-(2-methylpropanoyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 139037067) is (5R,9R,10R,13S,14S,17S)-17-[(3S,5R)-5-hydroxy-5-(2-methylpropanoyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,9R,10R,13S,14S,17S)-17-[(3S,5R)-5-hydroxy-5-(2-methylpropanoyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,9R,10R,13S,14S,17S)-17-[(3S,5R)-5-hydroxy-5-(2-methylpropanoyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC(C)C(=O)[C@@]1(O)C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)CO1.
What is the InChIKey of (5R,9R,10R,13S,14S,17S)-17-[(3S,5R)-5-hydroxy-5-(2-methylpropanoyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is NWCFROOEYCWLBC-LONRBHIHSA-N. The full InChI is InChI=1S/C30H46O4/c1-18(2)25(32)30(33)16-19(17-34-30)20-10-14-29(7)22-8-9-23-26(3,4)24(31)12-13-27(23,5)21(22)11-15-28(20,29)6/h8,18-21,23,33H,9-17H2,1-7H3/t19-,20+,21+,23+,27-,28+,29-,30-/m1/s1.
What are the key properties of (5R,9R,10R,13S,14S,17S)-17-[(3S,5R)-5-hydroxy-5-(2-methylpropanoyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(5R,9R,10R,13S,14S,17S)-17-[(3S,5R)-5-hydroxy-5-(2-methylpropanoyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 470.69 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R,10R,13S,14S,17S)-17-[(3S,5R)-5-hydroxy-5-(2-methylpropanoyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 139037067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).