(8R,9S,10R,13S,14S,16S,17R)-17-ethynyl-3-methoxy-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol

C23H32O2 — CID 18604953

IUPAC(8R,9S,10R,13S,14S,16S,17R)-17-ethynyl-3-methoxy-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC#C[C@]1(O)[C@@H](C)C[C@H]2[C@@H]3CC=C4C=C(OC)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H32O2/c1-6-23(24)15(2)13-20-18-8-7-16-14-17(25-5)9-11-21(16,3)19(18)10-12-22(20,23)4/h1,7,14-15,18-20,24H,8-13H2,2-5H3/t15-,18+,19-,20-,21-,22-,23-/m0/s1
InChIKeyBZTJVABIRYPKSQ-GLMUNCEMSA-N
MW340.51 g/mol
LogP4.70
Rot. Bonds1

About (8R,9S,10R,13S,14S,16S,17R)-17-ethynyl-3-methoxy-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol

(8R,9S,10R,13S,14S,16S,17R)-17-ethynyl-3-methoxy-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 18604953) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,16S,17R)-17-ethynyl-3-methoxy-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,16S,17R)-17-ethynyl-3-methoxy-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID18604953
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name(8R,9S,10R,13S,14S,16S,17R)-17-ethynyl-3-methoxy-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
SMILESC#C[C@]1(O)[C@@H](C)C[C@H]2[C@@H]3CC=C4C=C(OC)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H32O2/c1-6-23(24)15(2)13-20-18-8-7-16-14-17(25-5)9-11-21(16,3)19(18)10-12-22(20,23)4/h1,7,14-15,18-20,24H,8-13H2,2-5H3/t15-,18+,19-,20-,21-,22-,23-/m0/s1
InChIKeyBZTJVABIRYPKSQ-GLMUNCEMSA-N
XLogP4.70
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S,16S,17R)-17-ethynyl-3-methoxy-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-17-ethynyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene
CID 57145288
[(8S,9R,10S,13S,14S,16S,17R)-17-ethynyl-17-hydroxy-3-methoxy-10,13,16-trimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-9-yl] methyl carbonate
CID 11080185
[2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125034270
(8S,9S,10R,11S,13S,14S,17S)-11-fluoro-3-methoxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
CID 67781204
(1S,2R,10R,11S,14S,15R,23S)-18-ethoxy-7-methoxy-10,14-dimethyl-19-oxapentacyclo[12.10.0.02,11.05,10.015,23]tetracosa-4,6-dien-15-ol
CID 91232531
(8S,9S,10R,13R,14S,17S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54044201
13-ethyl-3-methoxy-10-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 123882129
(8R,9S,10R,13S,14S,17R)-17-[bromomethyl(dimethyl)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 14697610
2-[(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid
CID 7056490
(8S,9R,10S,13S,14S,16S,17S)-3-methoxy-10,13,16-trimethyl-17-(2-trimethylsilylethynyl)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-9,17-diol
CID 57290038
(10R,13R,17R)-3-methoxy-10,13-dimethyl-17-[(2S)-pent-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54000996
(8R,9S,10R,13S,14S,17R)-3-ethoxy-10,13-dimethyl-3'-methylidenespiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]
CID 67673841

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,16S,17R)-17-ethynyl-3-methoxy-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,10R,13S,14S,16S,17R)-17-ethynyl-3-methoxy-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol (CID 18604953) is (8R,9S,10R,13S,14S,16S,17R)-17-ethynyl-3-methoxy-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,10R,13S,14S,16S,17R)-17-ethynyl-3-methoxy-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,10R,13S,14S,16S,17R)-17-ethynyl-3-methoxy-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol is C#C[C@]1(O)[C@@H](C)C[C@H]2[C@@H]3CC=C4C=C(OC)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (8R,9S,10R,13S,14S,16S,17R)-17-ethynyl-3-methoxy-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is BZTJVABIRYPKSQ-GLMUNCEMSA-N. The full InChI is InChI=1S/C23H32O2/c1-6-23(24)15(2)13-20-18-8-7-16-14-17(25-5)9-11-21(16,3)19(18)10-12-22(20,23)4/h1,7,14-15,18-20,24H,8-13H2,2-5H3/t15-,18+,19-,20-,21-,22-,23-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,16S,17R)-17-ethynyl-3-methoxy-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol?
(8R,9S,10R,13S,14S,16S,17R)-17-ethynyl-3-methoxy-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 340.51 g/mol, XLogP of 4.70, 1 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,16S,17R)-17-ethynyl-3-methoxy-10,13,16-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 18604953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).