(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-1-methylidene-4-[(3-nitroanilino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

C26H38N2O4 — CID 11318357

IUPAC(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-1-methylidene-4-[(3-nitroanilino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
SMILESC=C1CCC2[C@@H](CNc3cccc([N+](=O)[O-])c3)C([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@@]12C
InChIInChI=1S/C26H38N2O4/c1-17-7-8-23-22(15-27-19-5-4-6-20(14-19)28(31)32)24(10-12-25(17,23)2)26(3)11-9-21(30)13-18(26)16-29/h4-6,14,18,21-24,27,29-30H,1,7-13,15-16H2,2-3H3/t18-,21+,22-,23?,24?,25+,26+/m1/s1
InChIKeyFSZHTZITRFAWGA-ZZLMZDEYSA-N
MW442.60 g/mol
LogP5.16
Rot. Bonds6

About (1S,3S,4R)-4-[(4S,7aR)-7a-methyl-1-methylidene-4-[(3-nitroanilino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-1-methylidene-4-[(3-nitroanilino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol (PubChem CID 11318357) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is (1S,3S,4R)-4-[(4S,7aR)-7a-methyl-1-methylidene-4-[(3-nitroanilino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-1-methylidene-4-[(3-nitroanilino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
PubChem CID11318357
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Name(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-1-methylidene-4-[(3-nitroanilino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
SMILESC=C1CCC2[C@@H](CNc3cccc([N+](=O)[O-])c3)C([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@@]12C
InChIInChI=1S/C26H38N2O4/c1-17-7-8-23-22(15-27-19-5-4-6-20(14-19)28(31)32)24(10-12-25(17,23)2)26(3)11-9-21(30)13-18(26)16-29/h4-6,14,18,21-24,27,29-30H,1,7-13,15-16H2,2-3H3/t18-,21+,22-,23?,24?,25+,26+/m1/s1
InChIKeyFSZHTZITRFAWGA-ZZLMZDEYSA-N
XLogP5.16
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[2-(4-nitrophenyl)ethylamino]pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 71722877
(3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-5-[2-(4-nitrophenyl)ethylamino]pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 156018930
3-[(3-fluoroanilino)methyl]-4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexan-1-ol
CID 66838123
(1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(3-fluoroanilino)methyl]-4-methylcyclohexan-1-ol
CID 90838014
(1S,3S,4R)-4-[(4S,7aR)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[(3-fluoroanilino)methyl]-4-methylcyclohexan-1-ol
CID 11466035
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(4-azido-2-nitroanilino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 15542943
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[2-(4-azido-2-nitroanilino)ethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 15542946
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[3-(4-azido-2-nitroanilino)propyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 15542949
5-[4-hydroxy-1-methyl-2-[(3-methylanilino)methyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 66838129
4-[4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-[(3-methylanilino)methyl]cyclohexan-1-ol
CID 66838144
4-[7a-methyl-1-methylidene-4-[[(3-nitrophenyl)methylamino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 66838173
(3R,8R,9S,10R,13S,14S,17S)-17-anilino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate
CID 67726568

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-4-[(4S,7aR)-7a-methyl-1-methylidene-4-[(3-nitroanilino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The IUPAC name of (1S,3S,4R)-4-[(4S,7aR)-7a-methyl-1-methylidene-4-[(3-nitroanilino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol (CID 11318357) is (1S,3S,4R)-4-[(4S,7aR)-7a-methyl-1-methylidene-4-[(3-nitroanilino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol.
What is the SMILES notation for (1S,3S,4R)-4-[(4S,7aR)-7a-methyl-1-methylidene-4-[(3-nitroanilino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The canonical SMILES for (1S,3S,4R)-4-[(4S,7aR)-7a-methyl-1-methylidene-4-[(3-nitroanilino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol is C=C1CCC2[C@@H](CNc3cccc([N+](=O)[O-])c3)C([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@@]12C.
What is the InChIKey of (1S,3S,4R)-4-[(4S,7aR)-7a-methyl-1-methylidene-4-[(3-nitroanilino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
The InChIKey is FSZHTZITRFAWGA-ZZLMZDEYSA-N. The full InChI is InChI=1S/C26H38N2O4/c1-17-7-8-23-22(15-27-19-5-4-6-20(14-19)28(31)32)24(10-12-25(17,23)2)26(3)11-9-21(30)13-18(26)16-29/h4-6,14,18,21-24,27,29-30H,1,7-13,15-16H2,2-3H3/t18-,21+,22-,23?,24?,25+,26+/m1/s1.
What are the key properties of (1S,3S,4R)-4-[(4S,7aR)-7a-methyl-1-methylidene-4-[(3-nitroanilino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol?
(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-1-methylidene-4-[(3-nitroanilino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol has a molecular weight of 442.60 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-4-[(4S,7aR)-7a-methyl-1-methylidene-4-[(3-nitroanilino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol is sourced from PubChem (CID 11318357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).