[(3S,10R,13S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-16-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate

C23H30O6 — CID 161483360

IUPAC[(3S,10R,13S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-16-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
SMILESC#C[C@]1(O)C(=O)CC2C3C(O)C=C4C[C@@H](OC(=O)OC)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C23H30O6/c1-5-23(27)18(25)12-16-19-15(7-9-22(16,23)3)21(2)8-6-14(29-20(26)28-4)10-13(21)11-17(19)24/h1,11,14-17,19,24,27H,6-10,12H2,2-4H3/t14-,15?,16?,17?,19?,21-,22-,23-/m0/s1
InChIKeySZQPYZXMJGCURG-GZTMVSASSA-N
MW402.49 g/mol
LogP2.61
Rot. Bonds1

About [(3S,10R,13S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-16-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate

[(3S,10R,13S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-16-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate (PubChem CID 161483360) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is [(3S,10R,13S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-16-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate.

Molecular Properties

Compound Name[(3S,10R,13S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-16-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
PubChem CID161483360
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name[(3S,10R,13S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-16-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
SMILESC#C[C@]1(O)C(=O)CC2C3C(O)C=C4C[C@@H](OC(=O)OC)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C23H30O6/c1-5-23(27)18(25)12-16-19-15(7-9-22(16,23)3)21(2)8-6-14(29-20(26)28-4)10-13(21)11-17(19)24/h1,11,14-17,19,24,27H,6-10,12H2,2-4H3/t14-,15?,16?,17?,19?,21-,22-,23-/m0/s1
InChIKeySZQPYZXMJGCURG-GZTMVSASSA-N
XLogP2.61
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,10R,13S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-16-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate with MolForge

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Related Compounds

[(8R,9R,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57162212
[(8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 170987990
[(3S,7R,10R,13S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] methyl carbonate
CID 134866475
(3S,7R,10R,13S,17R)-17-ethynyl-7,16,17-trihydroxy-3-(methoxymethylperoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,16-decahydro-1H-cyclopenta[a]phenanthren-15-one
CID 91432081
[(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] butanoate
CID 10270782
[(3S,7S,8R,9S,10R,13S,14S,16R)-16-acetyloxy-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45092585
(3S,7R,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-ol
CID 10872159
(10R,13S)-3-methoxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-7-ol
CID 59475285
[(2S,3R,7R,8R,9S,10R,13S,14S,17R)-17-acetyloxy-17-ethynyl-2,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 87752409
(3S,7R,10R)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 71216162
(3R,7R,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 12011802
(3R,7S,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11544015

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-16-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate?
The IUPAC name of [(3S,10R,13S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-16-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate (CID 161483360) is [(3S,10R,13S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-16-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate.
What is the SMILES notation for [(3S,10R,13S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-16-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate?
The canonical SMILES for [(3S,10R,13S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-16-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate is C#C[C@]1(O)C(=O)CC2C3C(O)C=C4C[C@@H](OC(=O)OC)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(3S,10R,13S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-16-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate?
The InChIKey is SZQPYZXMJGCURG-GZTMVSASSA-N. The full InChI is InChI=1S/C23H30O6/c1-5-23(27)18(25)12-16-19-15(7-9-22(16,23)3)21(2)8-6-14(29-20(26)28-4)10-13(21)11-17(19)24/h1,11,14-17,19,24,27H,6-10,12H2,2-4H3/t14-,15?,16?,17?,19?,21-,22-,23-/m0/s1.
What are the key properties of [(3S,10R,13S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-16-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate?
[(3S,10R,13S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-16-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate has a molecular weight of 402.49 g/mol, XLogP of 2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10R,13S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-16-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate is sourced from PubChem (CID 161483360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).