(8S,13S,14S,17S)-3,3-dimethoxy-13-methyl-17-prop-1-ynyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol

C23H32O3 — CID 70424295

IUPAC(8S,13S,14S,17S)-3,3-dimethoxy-13-methyl-17-prop-1-ynyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(OC)(OC)C4)C3=CC[C@@]21C
InChIInChI=1S/C23H32O3/c1-5-11-22(24)13-10-20-19-7-6-16-15-23(25-3,26-4)14-9-17(16)18(19)8-12-21(20,22)2/h8,19-20,24H,6-7,9-10,12-15H2,1-4H3/t19-,20+,21+,22+/m1/s1
InChIKeyHUIWUEOGQWRFKF-MLNNCEHLSA-N
MW356.51 g/mol
LogP4.37
Rot. Bonds2

About (8S,13S,14S,17S)-3,3-dimethoxy-13-methyl-17-prop-1-ynyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol

(8S,13S,14S,17S)-3,3-dimethoxy-13-methyl-17-prop-1-ynyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 70424295) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (8S,13S,14S,17S)-3,3-dimethoxy-13-methyl-17-prop-1-ynyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8S,13S,14S,17S)-3,3-dimethoxy-13-methyl-17-prop-1-ynyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID70424295
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(8S,13S,14S,17S)-3,3-dimethoxy-13-methyl-17-prop-1-ynyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(OC)(OC)C4)C3=CC[C@@]21C
InChIInChI=1S/C23H32O3/c1-5-11-22(24)13-10-20-19-7-6-16-15-23(25-3,26-4)14-9-17(16)18(19)8-12-21(20,22)2/h8,19-20,24H,6-7,9-10,12-15H2,1-4H3/t19-,20+,21+,22+/m1/s1
InChIKeyHUIWUEOGQWRFKF-MLNNCEHLSA-N
XLogP4.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8S,13S,14S,17S)-3,3-dimethoxy-13-methyl-17-prop-1-ynyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

3,3-dimethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 85398405
(8S,13S,14S,17S)-17-hydroxy-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile
CID 18397127
(13S,17S)-3,3-dimethoxy-17-(methoxymethyl)-13-methyl-17-[(1R)-1-methylperoxyethyl]-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene
CID 87706906
13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 77389582
(8S,13S,14S)-13,17,17-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 174178214
1-[(13S,17R)-17-hydroxy-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 71011535
(4'aS,4'bS,12'aS)-1'-(methoxymethyl)-12'a-methylspiro[1,3-dioxolane-2,8'-3,4,4a,4b,5,6,7,9,10,12-decahydro-2H-chrysene]-1'-ol
CID 68819273
(8S,13S,14S,17R)-17-(3-methoxypropyl)-13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 174178222
(2R,11S,12S,15S,16S)-16-methyl-15-prop-1-ynyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-1(18)-en-15-ol
CID 88653979
(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-17-prop-1-ynyl-10-prop-2-ynyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15594435
2-[(8S,13S,14R,17S)-17-hydroxy-13-methyl-3-oxo-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]acetonitrile
CID 129373539
ethane;(3S)-3-ethoxy-13-methyl-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142960171

Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S,17S)-3,3-dimethoxy-13-methyl-17-prop-1-ynyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8S,13S,14S,17S)-3,3-dimethoxy-13-methyl-17-prop-1-ynyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol (CID 70424295) is (8S,13S,14S,17S)-3,3-dimethoxy-13-methyl-17-prop-1-ynyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8S,13S,14S,17S)-3,3-dimethoxy-13-methyl-17-prop-1-ynyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8S,13S,14S,17S)-3,3-dimethoxy-13-methyl-17-prop-1-ynyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC(OC)(OC)C4)C3=CC[C@@]21C.
What is the InChIKey of (8S,13S,14S,17S)-3,3-dimethoxy-13-methyl-17-prop-1-ynyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is HUIWUEOGQWRFKF-MLNNCEHLSA-N. The full InChI is InChI=1S/C23H32O3/c1-5-11-22(24)13-10-20-19-7-6-16-15-23(25-3,26-4)14-9-17(16)18(19)8-12-21(20,22)2/h8,19-20,24H,6-7,9-10,12-15H2,1-4H3/t19-,20+,21+,22+/m1/s1.
What are the key properties of (8S,13S,14S,17S)-3,3-dimethoxy-13-methyl-17-prop-1-ynyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol?
(8S,13S,14S,17S)-3,3-dimethoxy-13-methyl-17-prop-1-ynyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 356.51 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S,17S)-3,3-dimethoxy-13-methyl-17-prop-1-ynyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 70424295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).