(13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C22H28O — CID 145492736

IUPAC(13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCC#Cc1ccc2c(c1C)CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C22H28O/c1-4-5-15-6-7-17-16(14(15)2)8-9-19-18(17)12-13-22(3)20(19)10-11-21(22)23/h6-7,18-21,23H,8-13H2,1-3H3/t18?,19?,20?,21-,22-/m0/s1
InChIKeyKPGGCFUJSRDTPD-IOHZUATHSA-N
MW308.47 g/mol
LogP4.58
Rot. Bonds

About (13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 145492736) has the molecular formula C22H28O and a molecular weight of 308.47 g/mol. Its IUPAC name is (13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID145492736
Molecular FormulaC22H28O
Molecular Weight308.47 g/mol
Exact Mass308.21
IUPAC Name(13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCC#Cc1ccc2c(c1C)CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C22H28O/c1-4-5-15-6-7-17-16(14(15)2)8-9-19-18(17)12-13-22(3)20(19)10-11-21(22)23/h6-7,18-21,23H,8-13H2,1-3H3/t18?,19?,20?,21-,22-/m0/s1
InChIKeyKPGGCFUJSRDTPD-IOHZUATHSA-N
XLogP4.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol;ethane;4-methyl-1,2-dihydropyridine
CID 145492735
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol
CID 1743
(8R,9R,13S,14S,17S)-4-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 92534226
(8R,9S,13S,14S,17S)-4-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10592550
(13S,17S)-13-methyl-4-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 135019011
(13S,17S)-13-methyl-4-(trideuteriomethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 71750084
(8R,9S,13S,14S,17S)-13-methyl-4-(trideuterio(113C)methoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 76973776
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-4-bromo-3-(2-hydroxyethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 14334375
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246

Frequently Asked Questions

What is the IUPAC name of (13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 145492736) is (13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is CC#Cc1ccc2c(c1C)CCC1C2CC[C@@]2(C)C1CC[C@@H]2O.
What is the InChIKey of (13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is KPGGCFUJSRDTPD-IOHZUATHSA-N. The full InChI is InChI=1S/C22H28O/c1-4-5-15-6-7-17-16(14(15)2)8-9-19-18(17)12-13-22(3)20(19)10-11-21(22)23/h6-7,18-21,23H,8-13H2,1-3H3/t18?,19?,20?,21-,22-/m0/s1.
What are the key properties of (13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
(13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 308.47 g/mol, XLogP of 4.58, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17S)-4,13-dimethyl-3-prop-1-ynyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 145492736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).