[(8R,9S,10R,13S,14S,17S)-3,17-dicyano-3-methoxycarbonyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] methyl carbonate

C25H32N2O6 — CID 101067720

IUPAC[(8R,9S,10R,13S,14S,17S)-3,17-dicyano-3-methoxycarbonyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] methyl carbonate
SMILESCOC(=O)OC1(C#N)C=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C#N)OC(=O)OC)[C@@]2(C)CC1
InChIInChI=1S/C25H32N2O6/c1-22-11-12-24(14-26,32-20(28)30-3)13-16(22)5-6-17-18(22)7-9-23(2)19(17)8-10-25(23,15-27)33-21(29)31-4/h13,17-19H,5-12H2,1-4H3/t17-,18+,19+,22+,23+,24?,25-/m1/s1
InChIKeyCSERJCAPDXCEFU-SWRAXOJNSA-N
MW456.54 g/mol
LogP5.04
Rot. Bonds2

About [(8R,9S,10R,13S,14S,17S)-3,17-dicyano-3-methoxycarbonyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] methyl carbonate

[(8R,9S,10R,13S,14S,17S)-3,17-dicyano-3-methoxycarbonyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] methyl carbonate (PubChem CID 101067720) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17S)-3,17-dicyano-3-methoxycarbonyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] methyl carbonate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17S)-3,17-dicyano-3-methoxycarbonyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] methyl carbonate
PubChem CID101067720
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name[(8R,9S,10R,13S,14S,17S)-3,17-dicyano-3-methoxycarbonyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] methyl carbonate
SMILESCOC(=O)OC1(C#N)C=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C#N)OC(=O)OC)[C@@]2(C)CC1
InChIInChI=1S/C25H32N2O6/c1-22-11-12-24(14-26,32-20(28)30-3)13-16(22)5-6-17-18(22)7-9-23(2)19(17)8-10-25(23,15-27)33-21(29)31-4/h13,17-19H,5-12H2,1-4H3/t17-,18+,19+,22+,23+,24?,25-/m1/s1
InChIKeyCSERJCAPDXCEFU-SWRAXOJNSA-N
XLogP5.04
TPSA118.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(8R,9S,10R,13S,14S,17S)-3,17-dicyano-3-methoxycarbonyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17S)-3,17-dicyano-3-methoxycarbonyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] methyl carbonate?
The IUPAC name of [(8R,9S,10R,13S,14S,17S)-3,17-dicyano-3-methoxycarbonyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] methyl carbonate (CID 101067720) is [(8R,9S,10R,13S,14S,17S)-3,17-dicyano-3-methoxycarbonyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] methyl carbonate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17S)-3,17-dicyano-3-methoxycarbonyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] methyl carbonate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17S)-3,17-dicyano-3-methoxycarbonyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] methyl carbonate is COC(=O)OC1(C#N)C=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C#N)OC(=O)OC)[C@@]2(C)CC1.
What is the InChIKey of [(8R,9S,10R,13S,14S,17S)-3,17-dicyano-3-methoxycarbonyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] methyl carbonate?
The InChIKey is CSERJCAPDXCEFU-SWRAXOJNSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-22-11-12-24(14-26,32-20(28)30-3)13-16(22)5-6-17-18(22)7-9-23(2)19(17)8-10-25(23,15-27)33-21(29)31-4/h13,17-19H,5-12H2,1-4H3/t17-,18+,19+,22+,23+,24?,25-/m1/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17S)-3,17-dicyano-3-methoxycarbonyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] methyl carbonate?
[(8R,9S,10R,13S,14S,17S)-3,17-dicyano-3-methoxycarbonyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] methyl carbonate has a molecular weight of 456.54 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17S)-3,17-dicyano-3-methoxycarbonyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] methyl carbonate is sourced from PubChem (CID 101067720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).