(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyloxiran-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C22H34O2 — CID 124898959

IUPAC(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyloxiran-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2[C@@]1(C)CO1
InChIInChI=1S/C22H34O2/c1-20-10-8-15(23)12-14(20)4-5-16-17-6-7-19(22(3)13-24-22)21(17,2)11-9-18(16)20/h14,16-19H,4-13H2,1-3H3/t14-,16-,17+,18-,19+,20-,21-,22+/m0/s1
InChIKeyNDJUVJCBLCBNQW-AGNRALNMSA-N
MW330.51 g/mol
LogP5.00
Rot. Bonds1

About (5S,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyloxiran-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyloxiran-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 124898959) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is (5S,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyloxiran-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyloxiran-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID124898959
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyloxiran-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2[C@@]1(C)CO1
InChIInChI=1S/C22H34O2/c1-20-10-8-15(23)12-14(20)4-5-16-17-6-7-19(22(3)13-24-22)21(17,2)11-9-18(16)20/h14,16-19H,4-13H2,1-3H3/t14-,16-,17+,18-,19+,20-,21-,22+/m0/s1
InChIKeyNDJUVJCBLCBNQW-AGNRALNMSA-N
XLogP5.00
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5S,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyloxiran-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(5R,8S,9S,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyloxiran-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 124898932
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(5R,8R,9R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 71051776
(5R,8S,9R,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124897035
(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70585837
(10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11522322
(4aS,4bS,6aS,7S,8R,10aS,10bR,12aS)-7-hydroxy-4a,6a,8-trimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one
CID 162902365
(5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 125037002
(10S,13S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 6427757
(5R,8R,9S,10S,13S,14S,17S)-17-(1,1-dihydroxyethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57269447

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyloxiran-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyloxiran-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 124898959) is (5S,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyloxiran-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyloxiran-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyloxiran-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2[C@@]1(C)CO1.
What is the InChIKey of (5S,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyloxiran-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is NDJUVJCBLCBNQW-AGNRALNMSA-N. The full InChI is InChI=1S/C22H34O2/c1-20-10-8-15(23)12-14(20)4-5-16-17-6-7-19(22(3)13-24-22)21(17,2)11-9-18(16)20/h14,16-19H,4-13H2,1-3H3/t14-,16-,17+,18-,19+,20-,21-,22+/m0/s1.
What are the key properties of (5S,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyloxiran-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyloxiran-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 330.51 g/mol, XLogP of 5.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13S,14R,17R)-10,13-dimethyl-17-[(2S)-2-methyloxiran-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 124898959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).