1-[(2R)-2-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]-4-methylpent-3-en-2-one

C30H48O3 — CID 90860044

IUPAC1-[(2R)-2-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)C[C@@]1([C@H]2CC[C@@]3(C)[C@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@]23C)CO1
InChIInChI=1S/C30H48O3/c1-19(2)16-20(31)17-30(18-33-30)22-10-14-28(6)21(22)8-9-24-27(5)13-12-25(32)26(3,4)23(27)11-15-29(24,28)7/h16,21-25,32H,8-15,17-18H2,1-7H3/t21-,22-,23?,24+,25-,27-,28-,29+,30-/m0/s1
InChIKeyKBLPYVJDYIZVPZ-BWCOIYIWSA-N
MW456.71 g/mol
LogP6.73
Rot. Bonds4

About 1-[(2R)-2-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]-4-methylpent-3-en-2-one

1-[(2R)-2-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]-4-methylpent-3-en-2-one (PubChem CID 90860044) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is 1-[(2R)-2-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name1-[(2R)-2-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]-4-methylpent-3-en-2-one
PubChem CID90860044
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name1-[(2R)-2-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)C[C@@]1([C@H]2CC[C@@]3(C)[C@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@]23C)CO1
InChIInChI=1S/C30H48O3/c1-19(2)16-20(31)17-30(18-33-30)22-10-14-28(6)21(22)8-9-24-27(5)13-12-25(32)26(3,4)23(27)11-15-29(24,28)7/h16,21-25,32H,8-15,17-18H2,1-7H3/t21-,22-,23?,24+,25-,27-,28-,29+,30-/m0/s1
InChIKeyKBLPYVJDYIZVPZ-BWCOIYIWSA-N
XLogP6.73
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[(2R)-2-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]-4-methylpent-3-en-2-one with MolForge

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Related Compounds

(1R,3aS,5aR,5bR,9R,11aR)-1-[2-(cyclopropanecarbonyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 144917837
(3S,5R,8R,9S,10R,13R,14R,17S)-17-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163064624
(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162854913
(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101280170
(3R,8R,10R,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 58590937
(3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde
CID 89312768
17-[4-(3,3-dimethyloxiran-2-yl)but-2-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163067889
1-[(3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone
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2-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-(2-hydroxypropan-2-yl)oxolane-2-carboxylic acid
CID 162915466
(1R,3aS,5aR,5bR,9R,11aR)-1-[2-(hexanoyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 144917670
1-[(1S,2S)-2-[[(3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl]cyclopropyl]ethanone
CID 67702864
(6bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol
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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]-4-methylpent-3-en-2-one?
The IUPAC name of 1-[(2R)-2-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]-4-methylpent-3-en-2-one (CID 90860044) is 1-[(2R)-2-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]-4-methylpent-3-en-2-one.
What is the SMILES notation for 1-[(2R)-2-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]-4-methylpent-3-en-2-one?
The canonical SMILES for 1-[(2R)-2-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]-4-methylpent-3-en-2-one is CC(C)=CC(=O)C[C@@]1([C@H]2CC[C@@]3(C)[C@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@]23C)CO1.
What is the InChIKey of 1-[(2R)-2-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]-4-methylpent-3-en-2-one?
The InChIKey is KBLPYVJDYIZVPZ-BWCOIYIWSA-N. The full InChI is InChI=1S/C30H48O3/c1-19(2)16-20(31)17-30(18-33-30)22-10-14-28(6)21(22)8-9-24-27(5)13-12-25(32)26(3,4)23(27)11-15-29(24,28)7/h16,21-25,32H,8-15,17-18H2,1-7H3/t21-,22-,23?,24+,25-,27-,28-,29+,30-/m0/s1.
What are the key properties of 1-[(2R)-2-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]-4-methylpent-3-en-2-one?
1-[(2R)-2-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]-4-methylpent-3-en-2-one has a molecular weight of 456.71 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(3S,8R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxiran-2-yl]-4-methylpent-3-en-2-one is sourced from PubChem (CID 90860044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).