(7S)-7-[(1S,3aS,4E,7aS)-1-amino-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-11-hydroxy-3,11-dimethyl-3-nitrosododecan-4-one

C32H54N2O5 — CID 142965999

IUPAC(7S)-7-[(1S,3aS,4E,7aS)-1-amino-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-11-hydroxy-3,11-dimethyl-3-nitrosododecan-4-one
SMILESCCC(C)(N=O)C(=O)CC[C@H](CCCC(C)(C)O)[C@@]1(N)CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C
InChIInChI=1S/C32H54N2O5/c1-6-31(5,34-39)28(37)14-13-24(10-8-16-29(2,3)38)32(33)18-15-27-23(9-7-17-30(27,32)4)12-11-22-19-25(35)21-26(36)20-22/h11-12,24-27,35-36,38H,6-10,13-21,33H2,1-5H3/b23-12+/t24-,25+,26+,27-,30-,31?,32-/m0/s1
InChIKeyCBXDJRMWZDZGIM-JTXYKYNBSA-N
MW546.79 g/mol
LogP5.88
Rot. Bonds12

About (7S)-7-[(1S,3aS,4E,7aS)-1-amino-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-11-hydroxy-3,11-dimethyl-3-nitrosododecan-4-one

(7S)-7-[(1S,3aS,4E,7aS)-1-amino-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-11-hydroxy-3,11-dimethyl-3-nitrosododecan-4-one (PubChem CID 142965999) has the molecular formula C32H54N2O5 and a molecular weight of 546.79 g/mol. Its IUPAC name is (7S)-7-[(1S,3aS,4E,7aS)-1-amino-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-11-hydroxy-3,11-dimethyl-3-nitrosododecan-4-one.

Molecular Properties

Compound Name(7S)-7-[(1S,3aS,4E,7aS)-1-amino-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-11-hydroxy-3,11-dimethyl-3-nitrosododecan-4-one
PubChem CID142965999
Molecular FormulaC32H54N2O5
Molecular Weight546.79 g/mol
Exact Mass546.40
IUPAC Name(7S)-7-[(1S,3aS,4E,7aS)-1-amino-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-11-hydroxy-3,11-dimethyl-3-nitrosododecan-4-one
SMILESCCC(C)(N=O)C(=O)CC[C@H](CCCC(C)(C)O)[C@@]1(N)CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C
InChIInChI=1S/C32H54N2O5/c1-6-31(5,34-39)28(37)14-13-24(10-8-16-29(2,3)38)32(33)18-15-27-23(9-7-17-30(27,32)4)12-11-22-19-25(35)21-26(36)20-22/h11-12,24-27,35-36,38H,6-10,13-21,33H2,1-5H3/b23-12+/t24-,25+,26+,27-,30-,31?,32-/m0/s1
InChIKeyCBXDJRMWZDZGIM-JTXYKYNBSA-N
XLogP5.88
TPSA133.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.79
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (7S)-7-[(1S,3aS,4E,7aS)-1-amino-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-11-hydroxy-3,11-dimethyl-3-nitrosododecan-4-one with MolForge

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Related Compounds

(6S)-6-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dihydroxy-2,6,10-trimethylundecan-3-one
CID 143026058
8-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-12-hydroxy-4,12-dimethyl-4-nitrosotridecan-5-one
CID 142966008
(E)-2-[(1S,3aS,4E)-1-amino-4-[2-[(3R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6,6-dimethyltridec-3-ene-5,7-dione
CID 143095217
(3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 89295447
(6S)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-10-hydroxy-2,10-dimethyl-2-nitrosoundecan-3-one
CID 142965990
(3S,6S)-6-[(1R,3aS,4Z,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethylundecane-2,3,10-triol
CID 25120825
trans-(1R,3R)-5-[(2E)-2-[(1S,7aS)-1-[(2R,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-1,7a-dimethyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 53464699
trans-(1R,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(E)-1,1,1-trifluoro-2,10-dihydroxy-10-methyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 89080341
trans-(1R,3R)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(4R)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 89194952
(3R)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(4S)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 89080435
trans-(1R,3R)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(4R)-1,1,1-trifluoro-2,8-dihydroxy-4,8-dimethyl-2-(trifluoromethyl)nonan-4-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 89080500
(3R)-5-[(2E)-2-[(7aS)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 58754547

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(1S,3aS,4E,7aS)-1-amino-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-11-hydroxy-3,11-dimethyl-3-nitrosododecan-4-one?
The IUPAC name of (7S)-7-[(1S,3aS,4E,7aS)-1-amino-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-11-hydroxy-3,11-dimethyl-3-nitrosododecan-4-one (CID 142965999) is (7S)-7-[(1S,3aS,4E,7aS)-1-amino-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-11-hydroxy-3,11-dimethyl-3-nitrosododecan-4-one.
What is the SMILES notation for (7S)-7-[(1S,3aS,4E,7aS)-1-amino-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-11-hydroxy-3,11-dimethyl-3-nitrosododecan-4-one?
The canonical SMILES for (7S)-7-[(1S,3aS,4E,7aS)-1-amino-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-11-hydroxy-3,11-dimethyl-3-nitrosododecan-4-one is CCC(C)(N=O)C(=O)CC[C@H](CCCC(C)(C)O)[C@@]1(N)CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C.
What is the InChIKey of (7S)-7-[(1S,3aS,4E,7aS)-1-amino-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-11-hydroxy-3,11-dimethyl-3-nitrosododecan-4-one?
The InChIKey is CBXDJRMWZDZGIM-JTXYKYNBSA-N. The full InChI is InChI=1S/C32H54N2O5/c1-6-31(5,34-39)28(37)14-13-24(10-8-16-29(2,3)38)32(33)18-15-27-23(9-7-17-30(27,32)4)12-11-22-19-25(35)21-26(36)20-22/h11-12,24-27,35-36,38H,6-10,13-21,33H2,1-5H3/b23-12+/t24-,25+,26+,27-,30-,31?,32-/m0/s1.
What are the key properties of (7S)-7-[(1S,3aS,4E,7aS)-1-amino-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-11-hydroxy-3,11-dimethyl-3-nitrosododecan-4-one?
(7S)-7-[(1S,3aS,4E,7aS)-1-amino-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-11-hydroxy-3,11-dimethyl-3-nitrosododecan-4-one has a molecular weight of 546.79 g/mol, XLogP of 5.88, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(1S,3aS,4E,7aS)-1-amino-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-11-hydroxy-3,11-dimethyl-3-nitrosododecan-4-one is sourced from PubChem (CID 142965999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).