[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(1,1,2,2,2-pentadeuterioethyl)benzoate

C28H36O3 — CID 169432268

IUPAC[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(1,1,2,2,2-pentadeuterioethyl)benzoate
SMILES[2H]C([2H])([2H])C([2H])([2H])c1ccc(C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)cc1
InChIInChI=1S/C28H36O3/c1-4-18-5-7-19(8-6-18)26(30)31-21-13-15-27(2)20(17-21)9-10-22-23-11-12-25(29)28(23,3)16-14-24(22)27/h5-9,21-24H,4,10-17H2,1-3H3/t21-,22-,23-,24-,27-,28-/m0/s1/i1D3,4D2
InChIKeyCYPKBZPCFWNQPL-OGOOBDPWSA-N
MW425.62 g/mol
LogP6.31
Rot. Bonds4

About [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(1,1,2,2,2-pentadeuterioethyl)benzoate

[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(1,1,2,2,2-pentadeuterioethyl)benzoate (PubChem CID 169432268) has the molecular formula C28H36O3 and a molecular weight of 425.62 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(1,1,2,2,2-pentadeuterioethyl)benzoate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(1,1,2,2,2-pentadeuterioethyl)benzoate
PubChem CID169432268
Molecular FormulaC28H36O3
Molecular Weight425.62 g/mol
Exact Mass425.30
IUPAC Name[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(1,1,2,2,2-pentadeuterioethyl)benzoate
SMILES[2H]C([2H])([2H])C([2H])([2H])c1ccc(C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)cc1
InChIInChI=1S/C28H36O3/c1-4-18-5-7-19(8-6-18)26(30)31-21-13-15-27(2)20(17-21)9-10-22-23-11-12-25(29)28(23,3)16-14-24(22)27/h5-9,21-24H,4,10-17H2,1-3H3/t21-,22-,23-,24-,27-,28-/m0/s1/i1D3,4D2
InChIKeyCYPKBZPCFWNQPL-OGOOBDPWSA-N
XLogP6.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(1,1,2,2,2-pentadeuterioethyl)benzoate with MolForge

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Related Compounds

bis[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] butanedioate
CID 67415839
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 177275611
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-chloroacetate
CID 99573896
4-[[(3R,8S,9R,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 124867880
[(8R,9R,10R,13S,14S)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate
CID 173104901
[(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate
CID 59576727
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-acetyloxybenzoate
CID 165353846
(3S,10R,13S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70857153
2-[[(3S,8S,9R,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid
CID 125034210
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] (2S)-2,4-diamino-4-oxobutanoate
CID 54227386

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(1,1,2,2,2-pentadeuterioethyl)benzoate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(1,1,2,2,2-pentadeuterioethyl)benzoate (CID 169432268) is [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(1,1,2,2,2-pentadeuterioethyl)benzoate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(1,1,2,2,2-pentadeuterioethyl)benzoate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(1,1,2,2,2-pentadeuterioethyl)benzoate is [2H]C([2H])([2H])C([2H])([2H])c1ccc(C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)cc1.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(1,1,2,2,2-pentadeuterioethyl)benzoate?
The InChIKey is CYPKBZPCFWNQPL-OGOOBDPWSA-N. The full InChI is InChI=1S/C28H36O3/c1-4-18-5-7-19(8-6-18)26(30)31-21-13-15-27(2)20(17-21)9-10-22-23-11-12-25(29)28(23,3)16-14-24(22)27/h5-9,21-24H,4,10-17H2,1-3H3/t21-,22-,23-,24-,27-,28-/m0/s1/i1D3,4D2.
What are the key properties of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(1,1,2,2,2-pentadeuterioethyl)benzoate?
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(1,1,2,2,2-pentadeuterioethyl)benzoate has a molecular weight of 425.62 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(1,1,2,2,2-pentadeuterioethyl)benzoate is sourced from PubChem (CID 169432268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).