[(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

C26H34N2O3 — CID 87550581

IUPAC[(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
SMILESC[C@]12CC[C@H](OC(=O)c3ccc(N)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N\O)CC[C@@H]12
InChIInChI=1S/C26H34N2O3/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,8-15,27H2,1-2H3/b28-23-/t19-,20-,21-,22-,25-,26-/m0/s1
InChIKeyALJUXFOEKONGMG-FPKJGFGNSA-N
MW422.57 g/mol
LogP5.59
Rot. Bonds2

About [(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

[(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 (PubChem CID 87550581) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87550581
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name[(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
SMILESC[C@]12CC[C@H](OC(=O)c3ccc(N)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N\O)CC[C@@H]12
InChIInChI=1S/C26H34N2O3/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,8-15,27H2,1-2H3/b28-23-/t19-,20-,21-,22-,25-,26-/m0/s1
InChIKeyALJUXFOEKONGMG-FPKJGFGNSA-N
XLogP5.59
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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,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 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)-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
[(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
[(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
(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
[(3S,8S,9R,10R,13S,14R,17Z)-17-(carbamoylhydrazinylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124867310

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@]12CC[C@H](OC(=O)c3ccc(N)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N\O)CC[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is ALJUXFOEKONGMG-FPKJGFGNSA-N. The full InChI is InChI=1S/C26H34N2O3/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,8-15,27H2,1-2H3/b28-23-/t19-,20-,21-,22-,25-,26-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 422.57 g/mol, XLogP of 5.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87550581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).