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

C34H55NO5 — CID 142966008

IUPAC8-[(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
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C(CCCC(C)(C)O)CCC(=O)C(C)(CCC)N=O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C34H55NO5/c1-7-18-34(6,35-40)31(38)17-14-25(10-8-19-32(3,4)39)29-16-15-28-24(11-9-20-33(28,29)5)12-13-26-21-27(36)22-30(37)23(26)2/h12-13,25,27-30,36-37,39H,2,7-11,14-22H2,1,3-6H3/b24-12+,26-13-/t25?,27-,28+,29-,30+,33+,34?/m1/s1
InChIKeyUEHDHGQFQWBOQT-VAJPFJRMSA-N
MW557.82 g/mol
LogP7.36
Rot. Bonds13

About 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

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 (PubChem CID 142966008) has the molecular formula C34H55NO5 and a molecular weight of 557.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[(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
PubChem CID142966008
Molecular FormulaC34H55NO5
Molecular Weight557.82 g/mol
Exact Mass557.41
IUPAC Name8-[(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
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C(CCCC(C)(C)O)CCC(=O)C(C)(CCC)N=O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C34H55NO5/c1-7-18-34(6,35-40)31(38)17-14-25(10-8-19-32(3,4)39)29-16-15-28-24(11-9-20-33(28,29)5)12-13-26-21-27(36)22-30(37)23(26)2/h12-13,25,27-30,36-37,39H,2,7-11,14-22H2,1,3-6H3/b24-12+,26-13-/t25?,27-,28+,29-,30+,33+,34?/m1/s1
InChIKeyUEHDHGQFQWBOQT-VAJPFJRMSA-N
XLogP7.36
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.82
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
(6R)-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]-2,10-dihydroxy-2,10-dimethylundecan-3-one
CID 135769208
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 89226433
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-(2,10-dihydroxy-2,10-dimethylundecan-6-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91381823
6-[(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]-2,10-dimethylundecane-2,3,10-triol
CID 58828454
trans-(1R,3S)-5-[2-[(1R,3aR,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 57358782
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 162489847
(5Z)-5-[(2E)-2-[(1R,3aR,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 13019052
(6S)-6-[(4E,7aR)-4-[(2E)-2-[(3S,5S)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-3-one
CID 12881287
deuterium monohydride;methane;trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 169424948
(3S)-5-[2-[(1R,7aR)-7a-methyl-1-[1,1,1-trifluoro-2,10-dihydroxy-10-methyl-2-(trifluoromethyl)undec-3-yn-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91532813
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[(1R)-1-(5-hydroxy-5-methylhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91583842

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C(CCCC(C)(C)O)CCC(=O)C(C)(CCC)N=O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is UEHDHGQFQWBOQT-VAJPFJRMSA-N. The full InChI is InChI=1S/C34H55NO5/c1-7-18-34(6,35-40)31(38)17-14-25(10-8-19-32(3,4)39)29-16-15-28-24(11-9-20-33(28,29)5)12-13-26-21-27(36)22-30(37)23(26)2/h12-13,25,27-30,36-37,39H,2,7-11,14-22H2,1,3-6H3/b24-12+,26-13-/t25?,27-,28+,29-,30+,33+,34?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 557.82 g/mol, XLogP of 7.36, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142966008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).