(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

C26H36O2 — CID 121231015

IUPAC(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
SMILESC#C[C@]1(OC(=C)C)CCC2C3CC=C4C=C(OCC)CCC4C3CC[C@@]21CC
InChIInChI=1S/C26H36O2/c1-6-25-15-13-22-21-12-10-20(27-8-3)17-19(21)9-11-23(22)24(25)14-16-26(25,7-2)28-18(4)5/h2,9,17,21-24H,4,6,8,10-16H2,1,3,5H3/t21?,22?,23?,24?,25-,26-/m0/s1
InChIKeyPJOGFMHWOAFSDS-RHFPYEFTSA-N
MW380.57 g/mol
LogP6.40
Rot. Bonds5

About (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

(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 (PubChem CID 121231015) has the molecular formula C26H36O2 and a molecular weight of 380.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID121231015
Molecular FormulaC26H36O2
Molecular Weight380.57 g/mol
Exact Mass380.27
IUPAC Name(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
SMILESC#C[C@]1(OC(=C)C)CCC2C3CC=C4C=C(OCC)CCC4C3CC[C@@]21CC
InChIInChI=1S/C26H36O2/c1-6-25-15-13-22-21-12-10-20(27-8-3)17-19(21)9-11-23(22)24(25)14-16-26(25,7-2)28-18(4)5/h2,9,17,21-24H,4,6,8,10-16H2,1,3,5H3/t21?,22?,23?,24?,25-,26-/m0/s1
InChIKeyPJOGFMHWOAFSDS-RHFPYEFTSA-N
XLogP6.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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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
(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
[(8R,9S,10R,13R,14R,17R)-3-ethoxy-13,17-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 125124475
[(10S,13S)-3-cyclopentyloxy-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 50986309
(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
[(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-(hydroxymethylidene)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 140647116
3-ethoxy-13-ethyl-11,17-dimethyl-17-nitroso-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-ol
CID 166716148
[(8R,9S,13S,14S,17R)-17-acetyloxy-13-ethyl-17-ethynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 88819441
4-[(8R,9S,10R,13S,14S,17R)-3-ethoxy-13-ethyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-4-enoxy-trimethylsilane
CID 54248031
(1'R,5'S,8R,9S,13S,14S)-3-ethoxy-13-methylspiro[1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthrene-16,6'-bicyclo[3.1.0]hexane]-17-one
CID 10883074
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#C[C@]1(OC(=C)C)CCC2C3CC=C4C=C(OCC)CCC4C3CC[C@@]21CC.
What is the InChIKey of (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?
The InChIKey is PJOGFMHWOAFSDS-RHFPYEFTSA-N. The full InChI is InChI=1S/C26H36O2/c1-6-25-15-13-22-21-12-10-20(27-8-3)17-19(21)9-11-23(22)24(25)14-16-26(25,7-2)28-18(4)5/h2,9,17,21-24H,4,6,8,10-16H2,1,3,5H3/t21?,22?,23?,24?,25-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 380.57 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 121231015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).