[(3S,8R,9S,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-chlorobenzoate

C26H32ClNO3 — CID 86647589

IUPAC[(3S,8R,9S,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-chlorobenzoate
SMILESC[C@]12CC[C@H](OC(=O)c3ccc(Cl)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=NO)CC[C@@H]12
InChIInChI=1S/C26H32ClNO3/c1-25-13-11-19(31-24(29)16-3-6-18(27)7-4-16)15-17(25)5-8-20-21-9-10-23(28-30)26(21,2)14-12-22(20)25/h3-7,19-22,30H,8-15H2,1-2H3/t19-,20-,21-,22-,25-,26-/m0/s1
InChIKeyTXUUEGXZHVMHOX-BNCSLUSBSA-N
MW442.00 g/mol
LogP6.66
Rot. Bonds2

About [(3S,8R,9S,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-chlorobenzoate

[(3S,8R,9S,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-chlorobenzoate (PubChem CID 86647589) has the molecular formula C26H32ClNO3 and a molecular weight of 442.00 g/mol. Its IUPAC name is [(3S,8R,9S,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-chlorobenzoate.

Molecular Properties

Compound Name[(3S,8R,9S,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-chlorobenzoate
PubChem CID86647589
Molecular FormulaC26H32ClNO3
Molecular Weight442.00 g/mol
Exact Mass441.21
IUPAC Name[(3S,8R,9S,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-chlorobenzoate
SMILESC[C@]12CC[C@H](OC(=O)c3ccc(Cl)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=NO)CC[C@@H]12
InChIInChI=1S/C26H32ClNO3/c1-25-13-11-19(31-24(29)16-3-6-18(27)7-4-16)15-17(25)5-8-20-21-9-10-23(28-30)26(21,2)14-12-22(20)25/h3-7,19-22,30H,8-15H2,1-2H3/t19-,20-,21-,22-,25-,26-/m0/s1
InChIKeyTXUUEGXZHVMHOX-BNCSLUSBSA-N
XLogP6.66
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.00
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S,8R,9S,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-chlorobenzoate with MolForge

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Related Compounds

[(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,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-aminobenzoate
CID 87550581
[(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] benzoate
CID 59576731
[(3S,8R,9R,10S,13R,14R,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 51399641
(17-hydrazinylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 73172622
(NE)-N-(3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine
CID 59576725
(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 132783758
(8R,9S,10R,13S,14S)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 87551042
[(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
[(10R,13S)-10,13-dimethyl-17-nitroso-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-hydroxybenzoate
CID 91345915
[(3S,8R,9S,10R,13S,14S)-17-(2-hydroxyethylimino)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 3033759

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,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-chlorobenzoate?
The IUPAC name of [(3S,8R,9S,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-chlorobenzoate (CID 86647589) is [(3S,8R,9S,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-chlorobenzoate.
What is the SMILES notation for [(3S,8R,9S,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-chlorobenzoate?
The canonical SMILES for [(3S,8R,9S,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-chlorobenzoate is C[C@]12CC[C@H](OC(=O)c3ccc(Cl)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=NO)CC[C@@H]12.
What is the InChIKey of [(3S,8R,9S,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-chlorobenzoate?
The InChIKey is TXUUEGXZHVMHOX-BNCSLUSBSA-N. The full InChI is InChI=1S/C26H32ClNO3/c1-25-13-11-19(31-24(29)16-3-6-18(27)7-4-16)15-17(25)5-8-20-21-9-10-23(28-30)26(21,2)14-12-22(20)25/h3-7,19-22,30H,8-15H2,1-2H3/t19-,20-,21-,22-,25-,26-/m0/s1.
What are the key properties of [(3S,8R,9S,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-chlorobenzoate?
[(3S,8R,9S,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-chlorobenzoate has a molecular weight of 442.00 g/mol, XLogP of 6.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,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-chlorobenzoate is sourced from PubChem (CID 86647589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).