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

C32H52O5 — CID 162926702

IUPAC(5S,9R,10R,13S,14S,17S)-17-[(2R,3R,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCO[C@@H]1O[C@@H]([C@H](O)C(C)(C)OC)C[C@@H]1[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C32H52O5/c1-28(2)24-11-10-22-21(30(24,5)15-14-25(28)33)13-17-31(6)20(12-16-32(22,31)7)19-18-23(37-27(19)35-8)26(34)29(3,4)36-9/h10,19-21,23-24,26-27,34H,11-18H2,1-9H3/t19-,20+,21+,23-,24-,26+,27-,30-,31+,32-/m1/s1
InChIKeyLEHCWPXGSDLCRO-LSTUKQQPSA-N
MW516.76 g/mol
LogP6.32
Rot. Bonds5

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

(5S,9R,10R,13S,14S,17S)-17-[(2R,3R,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-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 162926702) has the molecular formula C32H52O5 and a molecular weight of 516.76 g/mol. Its IUPAC name is (5S,9R,10R,13S,14S,17S)-17-[(2R,3R,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-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(5S,9R,10R,13S,14S,17S)-17-[(2R,3R,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID162926702
Molecular FormulaC32H52O5
Molecular Weight516.76 g/mol
Exact Mass516.38
IUPAC Name(5S,9R,10R,13S,14S,17S)-17-[(2R,3R,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCO[C@@H]1O[C@@H]([C@H](O)C(C)(C)OC)C[C@@H]1[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C32H52O5/c1-28(2)24-11-10-22-21(30(24,5)15-14-25(28)33)13-17-31(6)20(12-16-32(22,31)7)19-18-23(37-27(19)35-8)26(34)29(3,4)36-9/h10,19-21,23-24,26-27,34H,11-18H2,1-9H3/t19-,20+,21+,23-,24-,26+,27-,30-,31+,32-/m1/s1
InChIKeyLEHCWPXGSDLCRO-LSTUKQQPSA-N
XLogP6.32
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.76
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S,9R,10R,13S,14S,17S)-17-[(2R,3R,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-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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Related Compounds

(5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(1S)-2-ethoxy-1-hydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 53493970
(5S)-5-methoxy-4-[(5R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 50907174
(4S,5R)-5-methoxy-4-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 102263760
(5R,9S,10R,13S,14S,17R)-17-(4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 129316600
(5R,9R,10R,13S,14S,17S)-17-(5-hydroxy-1,1,6-trimethoxy-6-methyl-4-oxoheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154790364
(5R,9R,10R,13S,14S,17S)-17-[(3S)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154790382
5-ethoxy-4-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxolan-2-one
CID 75579031
(3S,5S,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)-3-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxan-2-one
CID 162923953
1-[5-hydroxy-4-(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-yl]-2-methylpropane-1,2-diol
CID 15560454
(5S,9R,10R,13S,14S,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163000835
(5R,9R,10R,13S,14S,17S)-17-[(E,2S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 56953858
(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,3S,5S)-3,5,6-trihydroxy-6-methyl-4-oxoheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163173189

Frequently Asked Questions

What is the IUPAC name of (5S,9R,10R,13S,14S,17S)-17-[(2R,3R,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-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 (5S,9R,10R,13S,14S,17S)-17-[(2R,3R,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 162926702) is (5S,9R,10R,13S,14S,17S)-17-[(2R,3R,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-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 (5S,9R,10R,13S,14S,17S)-17-[(2R,3R,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-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 (5S,9R,10R,13S,14S,17S)-17-[(2R,3R,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CO[C@@H]1O[C@@H]([C@H](O)C(C)(C)OC)C[C@@H]1[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of (5S,9R,10R,13S,14S,17S)-17-[(2R,3R,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-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 LEHCWPXGSDLCRO-LSTUKQQPSA-N. The full InChI is InChI=1S/C32H52O5/c1-28(2)24-11-10-22-21(30(24,5)15-14-25(28)33)13-17-31(6)20(12-16-32(22,31)7)19-18-23(37-27(19)35-8)26(34)29(3,4)36-9/h10,19-21,23-24,26-27,34H,11-18H2,1-9H3/t19-,20+,21+,23-,24-,26+,27-,30-,31+,32-/m1/s1.
What are the key properties of (5S,9R,10R,13S,14S,17S)-17-[(2R,3R,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(5S,9R,10R,13S,14S,17S)-17-[(2R,3R,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-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 516.76 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9R,10R,13S,14S,17S)-17-[(2R,3R,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-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 162926702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).