4-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]but-3-yn-1-ol

C23H28O2 — CID 102049488

IUPAC4-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]but-3-yn-1-ol
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(C#CCCO)=CC[C@@H]12
InChIInChI=1S/C23H28O2/c1-23-13-12-20-19-10-8-18(25-2)15-16(19)6-9-21(20)22(23)11-7-17(23)5-3-4-14-24/h7-8,10,15,20-22,24H,4,6,9,11-14H2,1-2H3/t20-,21-,22+,23-/m1/s1
InChIKeyKMWPXBUDBARELP-BXXSPATCSA-N
MW336.48 g/mol
LogP4.47
Rot. Bonds2

About 4-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]but-3-yn-1-ol

4-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]but-3-yn-1-ol (PubChem CID 102049488) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 4-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]but-3-yn-1-ol
PubChem CID102049488
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name4-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]but-3-yn-1-ol
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(C#CCCO)=CC[C@@H]12
InChIInChI=1S/C23H28O2/c1-23-13-12-20-19-10-8-18(25-2)15-16(19)6-9-21(20)22(23)11-7-17(23)5-3-4-14-24/h7-8,10,15,20-22,24H,4,6,9,11-14H2,1-2H3/t20-,21-,22+,23-/m1/s1
InChIKeyKMWPXBUDBARELP-BXXSPATCSA-N
XLogP4.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]but-3-yn-1-ol with MolForge

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Related Compounds

ethyl 3-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]prop-2-ynoate
CID 134918867
2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 56638582
(17-ethynyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 18331157
[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 95561895
(13S,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 139263490
[(9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 117066509
(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 29057021
tert-butyl-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
CID 15713351
N-[dimethylamino-[[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]phosphoryl]-N-methylmethanamine
CID 15858978
(8R,9S,13S,14S)-3,17,17-trimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 15718548
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329

Frequently Asked Questions

What is the IUPAC name of 4-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]but-3-yn-1-ol?
The IUPAC name of 4-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]but-3-yn-1-ol (CID 102049488) is 4-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]but-3-yn-1-ol is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(C#CCCO)=CC[C@@H]12.
What is the InChIKey of 4-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]but-3-yn-1-ol?
The InChIKey is KMWPXBUDBARELP-BXXSPATCSA-N. The full InChI is InChI=1S/C23H28O2/c1-23-13-12-20-19-10-8-18(25-2)15-16(19)6-9-21(20)22(23)11-7-17(23)5-3-4-14-24/h7-8,10,15,20-22,24H,4,6,9,11-14H2,1-2H3/t20-,21-,22+,23-/m1/s1.
What are the key properties of 4-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]but-3-yn-1-ol?
4-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]but-3-yn-1-ol has a molecular weight of 336.48 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]but-3-yn-1-ol is sourced from PubChem (CID 102049488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).