(1S,3R,9S,10R,13S,14S)-17-[(1R)-1-(4-hydroxy-4-methylpent-2-ynoxy)ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol

C27H38O4 — CID 22959788

IUPAC(1S,3R,9S,10R,13S,14S)-17-[(1R)-1-(4-hydroxy-4-methylpent-2-ynoxy)ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
SMILESC[C@@H](OCC#CC(C)(C)O)C1=CC[C@H]2C3=CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H38O4/c1-17(31-14-6-12-25(2,3)30)21-9-10-22-20-8-7-18-15-19(28)16-24(29)27(18,5)23(20)11-13-26(21,22)4/h7-9,17,19,22-24,28-30H,10-11,13-16H2,1-5H3/t17-,19-,22+,23+,24+,26-,27+/m1/s1
InChIKeyHEDKVFXXVMCOPP-DLUCMLMPSA-N
MW426.60 g/mol
LogP3.92
Rot. Bonds3

About (1S,3R,9S,10R,13S,14S)-17-[(1R)-1-(4-hydroxy-4-methylpent-2-ynoxy)ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol

(1S,3R,9S,10R,13S,14S)-17-[(1R)-1-(4-hydroxy-4-methylpent-2-ynoxy)ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol (PubChem CID 22959788) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is (1S,3R,9S,10R,13S,14S)-17-[(1R)-1-(4-hydroxy-4-methylpent-2-ynoxy)ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol.

Molecular Properties

Compound Name(1S,3R,9S,10R,13S,14S)-17-[(1R)-1-(4-hydroxy-4-methylpent-2-ynoxy)ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
PubChem CID22959788
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Name(1S,3R,9S,10R,13S,14S)-17-[(1R)-1-(4-hydroxy-4-methylpent-2-ynoxy)ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
SMILESC[C@@H](OCC#CC(C)(C)O)C1=CC[C@H]2C3=CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H38O4/c1-17(31-14-6-12-25(2,3)30)21-9-10-22-20-8-7-18-15-19(28)16-24(29)27(18,5)23(20)11-13-26(21,22)4/h7-9,17,19,22-24,28-30H,10-11,13-16H2,1-5H3/t17-,19-,22+,23+,24+,26-,27+/m1/s1
InChIKeyHEDKVFXXVMCOPP-DLUCMLMPSA-N
XLogP3.92
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,9S,10R,13S,14S)-17-[(1R)-1-(4-hydroxy-4-methylpent-2-ynoxy)ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol with MolForge

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Related Compounds

(1S,3R,9S,10R,13S,14S)-17-[(1S)-1-(4-hydroxy-4-methylpent-2-ynoxy)ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 22959808
(1S,3R,9S,10R,13S,14S)-17-[(1R)-1-[(Z)-4-hydroxy-4-methylpent-2-enoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 70008400
(1S,3R,10R,13S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 143477251
2-[(1S)-1-[(1S,3R,10R,13S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-N-ethylacetamide
CID 59537260
(1S,3R,10R,13S)-17-[(2S)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 59116710
(1S,3R,9S,10R,13S,14S)-17-[(1S)-1-(2-hydroxy-2-methylpropyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 12019522
4-[1-[(9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]-2-methylbutan-2-ol
CID 70007160
(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 12019513
(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-[(E)-4-ethyl-4-hydroxyhex-2-enyl]sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70008415
(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70007616
(9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70008626
(6S)-6-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol
CID 12020964

Frequently Asked Questions

What is the IUPAC name of (1S,3R,9S,10R,13S,14S)-17-[(1R)-1-(4-hydroxy-4-methylpent-2-ynoxy)ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol?
The IUPAC name of (1S,3R,9S,10R,13S,14S)-17-[(1R)-1-(4-hydroxy-4-methylpent-2-ynoxy)ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol (CID 22959788) is (1S,3R,9S,10R,13S,14S)-17-[(1R)-1-(4-hydroxy-4-methylpent-2-ynoxy)ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol.
What is the SMILES notation for (1S,3R,9S,10R,13S,14S)-17-[(1R)-1-(4-hydroxy-4-methylpent-2-ynoxy)ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol?
The canonical SMILES for (1S,3R,9S,10R,13S,14S)-17-[(1R)-1-(4-hydroxy-4-methylpent-2-ynoxy)ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol is C[C@@H](OCC#CC(C)(C)O)C1=CC[C@H]2C3=CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,3R,9S,10R,13S,14S)-17-[(1R)-1-(4-hydroxy-4-methylpent-2-ynoxy)ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol?
The InChIKey is HEDKVFXXVMCOPP-DLUCMLMPSA-N. The full InChI is InChI=1S/C27H38O4/c1-17(31-14-6-12-25(2,3)30)21-9-10-22-20-8-7-18-15-19(28)16-24(29)27(18,5)23(20)11-13-26(21,22)4/h7-9,17,19,22-24,28-30H,10-11,13-16H2,1-5H3/t17-,19-,22+,23+,24+,26-,27+/m1/s1.
What are the key properties of (1S,3R,9S,10R,13S,14S)-17-[(1R)-1-(4-hydroxy-4-methylpent-2-ynoxy)ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol?
(1S,3R,9S,10R,13S,14S)-17-[(1R)-1-(4-hydroxy-4-methylpent-2-ynoxy)ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol has a molecular weight of 426.60 g/mol, XLogP of 3.92, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,9S,10R,13S,14S)-17-[(1R)-1-(4-hydroxy-4-methylpent-2-ynoxy)ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol is sourced from PubChem (CID 22959788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).