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

C27H40O3 — CID 131701219

IUPAC[(8R,9S,10R,13S,14S,17S)-1,2,2-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
SMILES[2H]C1C([2H])([2H])C(=O)C=C2CC[C@H]3[C@@H]4CC[C@H](OC(=O)CCC5CCCC5)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1/i13D2,15D/t15?,21-,22-,23-,24-,26-,27-
InChIKeyHPFVBGJFAYZEBE-WPZRINFQSA-N
MW415.63 g/mol
LogP6.40
Rot. Bonds4

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

[(8R,9S,10R,13S,14S,17S)-1,2,2-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate (PubChem CID 131701219) has the molecular formula C27H40O3 and a molecular weight of 415.63 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17S)-1,2,2-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17S)-1,2,2-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
PubChem CID131701219
Molecular FormulaC27H40O3
Molecular Weight415.63 g/mol
Exact Mass415.32
IUPAC Name[(8R,9S,10R,13S,14S,17S)-1,2,2-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
SMILES[2H]C1C([2H])([2H])C(=O)C=C2CC[C@H]3[C@@H]4CC[C@H](OC(=O)CCC5CCCC5)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1/i13D2,15D/t15?,21-,22-,23-,24-,26-,27-
InChIKeyHPFVBGJFAYZEBE-WPZRINFQSA-N
XLogP6.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.63
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
CID 66930623
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-cyclopentylacetate
CID 15009203
4-[[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 11872512
4-[[(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 7076010
4-[[(8S,9R,10R,13S,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 124867314
[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 13020219
[(8S,9R,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11869424
[(10S,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 16757877
[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate
CID 7099830
[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] decanoate
CID 124920004
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] tridecanoate
CID 145026261
ethane;[(8R,9S,10R,13S,14S,17S)-4-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
CID 123133938

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17S)-1,2,2-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate?
The IUPAC name of [(8R,9S,10R,13S,14S,17S)-1,2,2-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate (CID 131701219) is [(8R,9S,10R,13S,14S,17S)-1,2,2-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17S)-1,2,2-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17S)-1,2,2-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate is [2H]C1C([2H])([2H])C(=O)C=C2CC[C@H]3[C@@H]4CC[C@H](OC(=O)CCC5CCCC5)[C@@]4(C)CC[C@@H]3[C@]21C.
What is the InChIKey of [(8R,9S,10R,13S,14S,17S)-1,2,2-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate?
The InChIKey is HPFVBGJFAYZEBE-WPZRINFQSA-N. The full InChI is InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1/i13D2,15D/t15?,21-,22-,23-,24-,26-,27-.
What are the key properties of [(8R,9S,10R,13S,14S,17S)-1,2,2-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate?
[(8R,9S,10R,13S,14S,17S)-1,2,2-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate has a molecular weight of 415.63 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17S)-1,2,2-trideuterio-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate is sourced from PubChem (CID 131701219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).