[(Z)-2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenyl] hydrogen carbonate

C24H30O4 — CID 89075164

IUPAC[(Z)-2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenyl] hydrogen carbonate
SMILESC=C1C(=C)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(CC)[C@@H]1/C=C\OC(=O)O
InChIInChI=1S/C24H30O4/c1-4-24-11-9-19-18-8-6-17(25)13-16(18)5-7-20(19)22(24)15(3)14(2)21(24)10-12-28-23(26)27/h10,12-13,18-22H,2-9,11H2,1H3,(H,26,27)/b12-10-/t18-,19+,20+,21+,22-,24+/m0/s1
InChIKeyLWAVGNLHWQHNBT-JEJMJWEZSA-N
MW382.50 g/mol
LogP5.68
Rot. Bonds3

About [(Z)-2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenyl] hydrogen carbonate

[(Z)-2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenyl] hydrogen carbonate (PubChem CID 89075164) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is [(Z)-2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenyl] hydrogen carbonate.

Molecular Properties

Compound Name[(Z)-2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenyl] hydrogen carbonate
PubChem CID89075164
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name[(Z)-2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenyl] hydrogen carbonate
SMILESC=C1C(=C)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(CC)[C@@H]1/C=C\OC(=O)O
InChIInChI=1S/C24H30O4/c1-4-24-11-9-19-18-8-6-17(25)13-16(18)5-7-20(19)22(24)15(3)14(2)21(24)10-12-28-23(26)27/h10,12-13,18-22H,2-9,11H2,1H3,(H,26,27)/b12-10-/t18-,19+,20+,21+,22-,24+/m0/s1
InChIKeyLWAVGNLHWQHNBT-JEJMJWEZSA-N
XLogP5.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [(Z)-2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenyl] hydrogen carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenyl] hydrogen carbonate?
The IUPAC name of [(Z)-2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenyl] hydrogen carbonate (CID 89075164) is [(Z)-2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenyl] hydrogen carbonate.
What is the SMILES notation for [(Z)-2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenyl] hydrogen carbonate?
The canonical SMILES for [(Z)-2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenyl] hydrogen carbonate is C=C1C(=C)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(CC)[C@@H]1/C=C\OC(=O)O.
What is the InChIKey of [(Z)-2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenyl] hydrogen carbonate?
The InChIKey is LWAVGNLHWQHNBT-JEJMJWEZSA-N. The full InChI is InChI=1S/C24H30O4/c1-4-24-11-9-19-18-8-6-17(25)13-16(18)5-7-20(19)22(24)15(3)14(2)21(24)10-12-28-23(26)27/h10,12-13,18-22H,2-9,11H2,1H3,(H,26,27)/b12-10-/t18-,19+,20+,21+,22-,24+/m0/s1.
What are the key properties of [(Z)-2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenyl] hydrogen carbonate?
[(Z)-2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenyl] hydrogen carbonate has a molecular weight of 382.50 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-15,16-dimethylidene-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethenyl] hydrogen carbonate is sourced from PubChem (CID 89075164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).