[(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

C25H34O5 — CID 11080185

IUPAC[(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
SMILESC#C[C@]1(O)[C@@H](C)C[C@H]2[C@@H]3CC=C4C=C(OC)CC[C@]4(C)[C@@]3(OC(=O)OC)CC[C@@]21C
InChIInChI=1S/C25H34O5/c1-7-24(27)16(2)14-20-19-9-8-17-15-18(28-5)10-11-22(17,3)25(19,30-21(26)29-6)13-12-23(20,24)4/h1,8,15-16,19-20,27H,9-14H2,2-6H3/t16-,19-,20-,22-,23-,24-,25+/m0/s1
InChIKeyQBQVJUZZVNWELJ-SJIZZCBNSA-N
MW414.54 g/mol
LogP4.61
Rot. Bonds2

About [(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

[(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 (PubChem CID 11080185) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11080185
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name[(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
SMILESC#C[C@]1(O)[C@@H](C)C[C@H]2[C@@H]3CC=C4C=C(OC)CC[C@]4(C)[C@@]3(OC(=O)OC)CC[C@@]21C
InChIInChI=1S/C25H34O5/c1-7-24(27)16(2)14-20-19-9-8-17-15-18(28-5)10-11-22(17,3)25(19,30-21(26)29-6)13-12-23(20,24)4/h1,8,15-16,19-20,27H,9-14H2,2-6H3/t16-,19-,20-,22-,23-,24-,25+/m0/s1
InChIKeyQBQVJUZZVNWELJ-SJIZZCBNSA-N
XLogP4.61
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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
(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
1-[(8S,9R,10S,13S,14S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-pyrrolidin-1-yl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 67860926
(8S,9R,10S,13S,14S,17E)-17-(1-isocyanoethylidene)-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-9-ol
CID 10882733
ethyl 2-formamido-2-[(8S,9R,10S,13S,14S)-9-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetate
CID 57268775
(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
[(6S,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 71748799
[(8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 169441516
(8S,10R,13S,14S,16S)-3-methoxy-10,13,16-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 13319641
(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
1-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 68596809
(8R,9S,10R,13S,14S,16S)-17-ethynyl-16,17-dihydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 139025742

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C#C[C@]1(O)[C@@H](C)C[C@H]2[C@@H]3CC=C4C=C(OC)CC[C@]4(C)[C@@]3(OC(=O)OC)CC[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is QBQVJUZZVNWELJ-SJIZZCBNSA-N. The full InChI is InChI=1S/C25H34O5/c1-7-24(27)16(2)14-20-19-9-8-17-15-18(28-5)10-11-22(17,3)25(19,30-21(26)29-6)13-12-23(20,24)4/h1,8,15-16,19-20,27H,9-14H2,2-6H3/t16-,19-,20-,22-,23-,24-,25+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 414.54 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11080185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).