(10S,13S,17S)-17-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol

C27H38N2O4 — CID 135840519

IUPAC(10S,13S,17S)-17-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CCCCC1CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)C/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C27H38N2O4/c1-25-12-4-3-5-19(25)6-8-21-22(25)10-13-26(2)23(21)11-14-27(26,31)17-28-16-18-15-20(29(32)33)7-9-24(18)30/h7,9,15-16,19,21-23,30-31H,3-6,8,10-14,17H2,1-2H3/b28-16+/t19?,21?,22?,23?,25-,26-,27+/m0/s1
InChIKeyCOCUESNLFPKATM-SZKUQWEUSA-N
MW454.61 g/mol
LogP5.88
Rot. Bonds4

About (10S,13S,17S)-17-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol

(10S,13S,17S)-17-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 135840519) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is (10S,13S,17S)-17-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(10S,13S,17S)-17-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID135840519
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name(10S,13S,17S)-17-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CCCCC1CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)C/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C27H38N2O4/c1-25-12-4-3-5-19(25)6-8-21-22(25)10-13-26(2)23(21)11-14-27(26,31)17-28-16-18-15-20(29(32)33)7-9-24(18)30/h7,9,15-16,19,21-23,30-31H,3-6,8,10-14,17H2,1-2H3/b28-16+/t19?,21?,22?,23?,25-,26-,27+/m0/s1
InChIKeyCOCUESNLFPKATM-SZKUQWEUSA-N
XLogP5.88
TPSA95.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (10S,13S,17S)-17-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(5R,8R,9S,10S,13S,14S,17R)-17-[[(5-bromo-2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 136772016
(5S,8R,9S,10S,13S,14R,17R)-17-[[(2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 135677488
(5R,8S,9S,10S,13R,14R,17R)-17-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 162921738
(5R,8R,9S,10S,13S,14S,17R)-17-[[(2-hydroxy-3-methoxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 136772003
(5R,8R,9S,10S,13S,14S,17R)-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 68753529
17-(ethylselanylmethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 3839664
(10S,13S)-10,13-dimethyl-17-[(propan-2-ylamino)methyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol;hydrochloride
CID 52993184
2-(1-adamantylmethyliminomethyl)-4-nitrophenol
CID 3990801
2-[[(1S,2S)-2-methylcyclohexyl]iminomethyl]-4-nitrophenol
CID 135595655
2-[[(5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]iminomethyl]phenol
CID 162906862
1-cyclohexyl-3-[[(10R,13R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]methyl]urea
CID 17369942
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol
CID 177498703

Frequently Asked Questions

What is the IUPAC name of (10S,13S,17S)-17-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (10S,13S,17S)-17-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol (CID 135840519) is (10S,13S,17S)-17-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (10S,13S,17S)-17-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (10S,13S,17S)-17-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol is C[C@]12CCCCC1CCC1C2CC[C@@]2(C)C1CC[C@@]2(O)C/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of (10S,13S,17S)-17-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is COCUESNLFPKATM-SZKUQWEUSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-25-12-4-3-5-19(25)6-8-21-22(25)10-13-26(2)23(21)11-14-27(26,31)17-28-16-18-15-20(29(32)33)7-9-24(18)30/h7,9,15-16,19,21-23,30-31H,3-6,8,10-14,17H2,1-2H3/b28-16+/t19?,21?,22?,23?,25-,26-,27+/m0/s1.
What are the key properties of (10S,13S,17S)-17-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
(10S,13S,17S)-17-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 454.61 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,17S)-17-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 135840519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).