(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ol

C22H28O2 — CID 88641931

IUPAC(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC#C[C@]1(O)C=C[C@H]2[C@@H]3CC=C4C=C(OC)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIInChI=1S/C22H28O2/c1-4-21-12-10-18-17-9-7-16(24-3)14-15(17)6-8-19(18)20(21)11-13-22(21,23)5-2/h2,6,11,13-14,17-20,23H,4,7-10,12H2,1,3H3/t17-,18+,19+,20-,21-,22-/m0/s1
InChIKeyINWLLSIIWFPWJM-ZCPXKWAGSA-N
MW324.46 g/mol
LogP4.23
Rot. Bonds2

About (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ol

(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 88641931) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID88641931
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC#C[C@]1(O)C=C[C@H]2[C@@H]3CC=C4C=C(OC)CC[C@@H]4[C@H]3CC[C@@]21CC
InChIInChI=1S/C22H28O2/c1-4-21-12-10-18-17-9-7-16(24-3)14-15(17)6-8-19(18)20(21)11-13-22(21,23)5-2/h2,6,11,13-14,17-20,23H,4,7-10,12H2,1,3H3/t17-,18+,19+,20-,21-,22-/m0/s1
InChIKeyINWLLSIIWFPWJM-ZCPXKWAGSA-N
XLogP4.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(8R,13S,17R)-13-ethyl-17-ethynyl-3-methoxy-16-methylidene-1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ol
CID 118982456
(8R,13S)-13-ethyl-17-ethynyl-3-methoxy-16-methylidene-1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ol
CID 118946178
(8S,9S,10R,13S,14R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
CID 129317582
acetic acid;(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
CID 87095650
[(E)-[(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-ylidene]amino] acetate
CID 88814588
(1R,2R,3S,5S,6S,7S,10S,11R)-7-ethyl-14-methoxy-6-prop-2-enylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-dien-6-ol
CID 67546891
(8R,9S,10R,14S,17R)-13-ethyl-17-ethynyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 88844217
(13S,17R)-3-ethoxy-13-ethyl-17-ethynyl-17-prop-1-en-2-yloxy-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene
CID 121231015
(3R,5S,8R,9R,10S,13S,14S,17R)-13-ethyl-17-ethynyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 101115423
(3S,5S,7S,11R)-6-(hydroxymethyl)-14-methoxy-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadeca-14,16-dien-6-ol
CID 163463661
(8R,9S,10R,13S,14S,17R)-2,2,4,6,6,10-hexadeuterio-13-ethyl-17-ethynyl-17-hydroxy-7,8,9,11,12,14-hexahydro-1H-cyclopenta[a]phenanthren-3-one
CID 102227066
2-[(8R,9S,14S,17S)-13-ethyl-17-hydroxy-3-methoxy-2,6,7,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetonitrile
CID 67747023

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 88641931) is (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ol is C#C[C@]1(O)C=C[C@H]2[C@@H]3CC=C4C=C(OC)CC[C@@H]4[C@H]3CC[C@@]21CC.
What is the InChIKey of (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is INWLLSIIWFPWJM-ZCPXKWAGSA-N. The full InChI is InChI=1S/C22H28O2/c1-4-21-12-10-18-17-9-7-16(24-3)14-15(17)6-8-19(18)20(21)11-13-22(21,23)5-2/h2,6,11,13-14,17-20,23H,4,7-10,12H2,1,3H3/t17-,18+,19+,20-,21-,22-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ol?
(8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 324.46 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-2,7,8,9,10,11,12,14-octahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 88641931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).