(5S,8R,9S,10R,13S,14S,17R)-17-ethyl-4,4,10,13-tetramethyl-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol

C23H38O — CID 91700631

IUPAC(5S,8R,9S,10R,13S,14S,17R)-17-ethyl-4,4,10,13-tetramethyl-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCC[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C(C)(C)C=CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H38O/c1-6-23(24)15-11-18-16-8-9-19-20(2,3)12-7-13-21(19,4)17(16)10-14-22(18,23)5/h7,12,16-19,24H,6,8-11,13-15H2,1-5H3/t16-,17+,18+,19+,21-,22+,23-/m1/s1
InChIKeyCIJDHZCMYUIGTC-TWORPSNYSA-N
MW330.56 g/mol
LogP5.97
Rot. Bonds1

About (5S,8R,9S,10R,13S,14S,17R)-17-ethyl-4,4,10,13-tetramethyl-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol

(5S,8R,9S,10R,13S,14S,17R)-17-ethyl-4,4,10,13-tetramethyl-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 91700631) has the molecular formula C23H38O and a molecular weight of 330.56 g/mol. Its IUPAC name is (5S,8R,9S,10R,13S,14S,17R)-17-ethyl-4,4,10,13-tetramethyl-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(5S,8R,9S,10R,13S,14S,17R)-17-ethyl-4,4,10,13-tetramethyl-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID91700631
Molecular FormulaC23H38O
Molecular Weight330.56 g/mol
Exact Mass330.29
IUPAC Name(5S,8R,9S,10R,13S,14S,17R)-17-ethyl-4,4,10,13-tetramethyl-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESCC[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C(C)(C)C=CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H38O/c1-6-23(24)15-11-18-16-8-9-19-20(2,3)12-7-13-21(19,4)17(16)10-14-22(18,23)5/h7,12,16-19,24H,6,8-11,13-15H2,1-5H3/t16-,17+,18+,19+,21-,22+,23-/m1/s1
InChIKeyCIJDHZCMYUIGTC-TWORPSNYSA-N
XLogP5.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5S,8R,9S,10R,13S,14S,17R)-17-ethyl-4,4,10,13-tetramethyl-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(5R,8R,9S,10S,13S,14S,17R)-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 68753529
10,13-dimethyl-17-propyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 4675618
(8S,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-1,4-dione
CID 90474403
1-(2-ethyl-2,4b,7,7,10a-pentamethyl-1,3,4,4a,5,6,6a,10,10b,11,12,12a-dodecahydrochrysen-1-yl)propan-2-amine
CID 144681855
(1S,5S,8R,9S,10S,13S,14S,17S)-17-ethyl-17-hydroxy-1,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 13020882
(8R,9R,10R,13R,14R,17S)-17-ethyl-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124936551
17-(ethylselanylmethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 3839664
(10S,13S)-10,13-dimethyl-17-[(propan-2-ylamino)methyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol;hydrochloride
CID 52993184
benzyl 5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 131968026
(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-propylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-ol
CID 124898204
[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 134934918
(8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5858

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10R,13S,14S,17R)-17-ethyl-4,4,10,13-tetramethyl-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (5S,8R,9S,10R,13S,14S,17R)-17-ethyl-4,4,10,13-tetramethyl-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 91700631) is (5S,8R,9S,10R,13S,14S,17R)-17-ethyl-4,4,10,13-tetramethyl-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (5S,8R,9S,10R,13S,14S,17R)-17-ethyl-4,4,10,13-tetramethyl-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (5S,8R,9S,10R,13S,14S,17R)-17-ethyl-4,4,10,13-tetramethyl-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol is CC[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C(C)(C)C=CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (5S,8R,9S,10R,13S,14S,17R)-17-ethyl-4,4,10,13-tetramethyl-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is CIJDHZCMYUIGTC-TWORPSNYSA-N. The full InChI is InChI=1S/C23H38O/c1-6-23(24)15-11-18-16-8-9-19-20(2,3)12-7-13-21(19,4)17(16)10-14-22(18,23)5/h7,12,16-19,24H,6,8-11,13-15H2,1-5H3/t16-,17+,18+,19+,21-,22+,23-/m1/s1.
What are the key properties of (5S,8R,9S,10R,13S,14S,17R)-17-ethyl-4,4,10,13-tetramethyl-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol?
(5S,8R,9S,10R,13S,14S,17R)-17-ethyl-4,4,10,13-tetramethyl-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 330.56 g/mol, XLogP of 5.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10R,13S,14S,17R)-17-ethyl-4,4,10,13-tetramethyl-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 91700631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).