(8S,9S,13R,14S)-2-ethoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C21H30O2 — CID 91311386

IUPAC(8S,9S,13R,14S)-2-ethoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCCOc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(C)CC[C@@H]12
InChIInChI=1S/C21H30O2/c1-4-23-20-12-17-14(11-19(20)22)6-7-16-15(17)9-10-21(3)13(2)5-8-18(16)21/h11-13,15-16,18,22H,4-10H2,1-3H3/t13?,15-,16+,18-,21+/m0/s1
InChIKeyABRSBOXFCDUYTN-QUKLSKOTSA-N
MW314.47 g/mol
LogP5.28
Rot. Bonds2

About (8S,9S,13R,14S)-2-ethoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(8S,9S,13R,14S)-2-ethoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 91311386) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (8S,9S,13R,14S)-2-ethoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9S,13R,14S)-2-ethoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID91311386
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(8S,9S,13R,14S)-2-ethoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCCOc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(C)CC[C@@H]12
InChIInChI=1S/C21H30O2/c1-4-23-20-12-17-14(11-19(20)22)6-7-16-15(17)9-10-21(3)13(2)5-8-18(16)21/h11-13,15-16,18,22H,4-10H2,1-3H3/t13?,15-,16+,18-,21+/m0/s1
InChIKeyABRSBOXFCDUYTN-QUKLSKOTSA-N
XLogP5.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8S,9S,13R,14S)-2-ethoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

2-ethoxy-13,17-dimethyl-3-prop-2-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 143022967
(8R,9S,13S,14S,17R)-2-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70017600
(8S,9S,13S,14S)-2-ethoxy-17-ethylidene-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 68904145
(13S,17S)-2-(2-fluoroethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 25023215
(13S)-13-methyl-2-(2,2,2-trifluoroethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54301289
(1S,11R,12S,15S,16S)-4-ethoxy-5,15-dihydroxy-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trien-9-one
CID 12967291
diethyl [(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate
CID 24749285
[(13S,17S)-2-ethoxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-chloro-5-sulfamoylbenzoate
CID 68821710
(13R)-2,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 71098820
[(13S,17S)-2-ethoxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate
CID 68821810
CID 169423931
CID 169423931
(9Z,15S,16S)-4-ethoxy-9-hydroxyimino-16-methyltetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-triene-5,15-diol
CID 10832320

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13R,14S)-2-ethoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9S,13R,14S)-2-ethoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 91311386) is (8S,9S,13R,14S)-2-ethoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9S,13R,14S)-2-ethoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9S,13R,14S)-2-ethoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is CCOc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(C)CC[C@@H]12.
What is the InChIKey of (8S,9S,13R,14S)-2-ethoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is ABRSBOXFCDUYTN-QUKLSKOTSA-N. The full InChI is InChI=1S/C21H30O2/c1-4-23-20-12-17-14(11-19(20)22)6-7-16-15(17)9-10-21(3)13(2)5-8-18(16)21/h11-13,15-16,18,22H,4-10H2,1-3H3/t13?,15-,16+,18-,21+/m0/s1.
What are the key properties of (8S,9S,13R,14S)-2-ethoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(8S,9S,13R,14S)-2-ethoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 314.47 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13R,14S)-2-ethoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 91311386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).