(5R,8R,9S,10R,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C30H48O2 — CID 162877162

IUPAC(5R,8R,9S,10R,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)=CC[C@H]1O[C@@]1(C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C30H48O2/c1-19(2)9-12-25-30(8,32-25)23-14-18-28(6)21-10-11-22-26(3,4)24(31)15-16-27(22,5)20(21)13-17-29(23,28)7/h9,20-23,25H,10-18H2,1-8H3/t20-,21+,22-,23+,25+,27+,28+,29-,30-/m0/s1
InChIKeyCHAPWHFNDJQLBZ-VYLMJSDVSA-N
MW440.71 g/mol
LogP7.75
Rot. Bonds3

About (5R,8R,9S,10R,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(5R,8R,9S,10R,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 162877162) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is (5R,8R,9S,10R,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,8R,9S,10R,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID162877162
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name(5R,8R,9S,10R,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)=CC[C@H]1O[C@@]1(C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C30H48O2/c1-19(2)9-12-25-30(8,32-25)23-14-18-28(6)21-10-11-22-26(3,4)24(31)15-16-27(22,5)20(21)13-17-29(23,28)7/h9,20-23,25H,10-18H2,1-8H3/t20-,21+,22-,23+,25+,27+,28+,29-,30-/m0/s1
InChIKeyCHAPWHFNDJQLBZ-VYLMJSDVSA-N
XLogP7.75
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5R,8R,9S,10R,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,10R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 159797203
(5S,8S,9S,10S,13S,14S,17R)-17-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154827894
(2S)-2-hydroxy-6-methyl-2-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
CID 101306725
5-hydroxy-5-(hydroxymethyl)-3-[(5S,9R,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]furan-2-one
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(5R,8R,9R,10R,13R,14S,17S)-17-[4-[(2R)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 86337923
1-acetyl-1,3a,5a,5b,8,8,11a-heptamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
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(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2,6,6-trimethyl-3H-pyran-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 50908217
(5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-oxohept-4-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
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17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
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2-[(4aR,6aR,6aR,6bR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid
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11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-one
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Frequently Asked Questions

What is the IUPAC name of (5R,8R,9S,10R,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,8R,9S,10R,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 162877162) is (5R,8R,9S,10R,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,8R,9S,10R,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,8R,9S,10R,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC(C)=CC[C@H]1O[C@@]1(C)[C@@H]1CC[C@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of (5R,8R,9S,10R,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is CHAPWHFNDJQLBZ-VYLMJSDVSA-N. The full InChI is InChI=1S/C30H48O2/c1-19(2)9-12-25-30(8,32-25)23-14-18-28(6)21-10-11-22-26(3,4)24(31)15-16-27(22,5)20(21)13-17-29(23,28)7/h9,20-23,25H,10-18H2,1-8H3/t20-,21+,22-,23+,25+,27+,28+,29-,30-/m0/s1.
What are the key properties of (5R,8R,9S,10R,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(5R,8R,9S,10R,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 440.71 g/mol, XLogP of 7.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9S,10R,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162877162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).