trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-thiazol-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C27H39NO3S — CID 90981874

IUPACtrans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-thiazol-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CC[C@H](O)c4nccs4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H39NO3S/c1-17(6-11-24(30)26-28-13-14-32-26)22-9-10-23-19(5-4-12-27(22,23)3)7-8-20-15-21(29)16-25(31)18(20)2/h7-8,13-14,17,21-25,29-31H,2,4-6,9-12,15-16H2,1,3H3/t17-,21-,22-,23+,24+,25+,27-/m1/s1
InChIKeyQJNOGQFMWHFUOB-QZEFAAEISA-N
MW457.68 g/mol
LogP5.73
Rot. Bonds6

About trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-thiazol-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-thiazol-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 90981874) has the molecular formula C27H39NO3S and a molecular weight of 457.68 g/mol. Its IUPAC name is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-thiazol-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-thiazol-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID90981874
Molecular FormulaC27H39NO3S
Molecular Weight457.68 g/mol
Exact Mass457.27
IUPAC Nametrans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-thiazol-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CC[C@H](O)c4nccs4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C27H39NO3S/c1-17(6-11-24(30)26-28-13-14-32-26)22-9-10-23-19(5-4-12-27(22,23)3)7-8-20-15-21(29)16-25(31)18(20)2/h7-8,13-14,17,21-25,29-31H,2,4-6,9-12,15-16H2,1,3H3/t17-,21-,22-,23+,24+,25+,27-/m1/s1
InChIKeyQJNOGQFMWHFUOB-QZEFAAEISA-N
XLogP5.73
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.68
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-thiazol-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol with MolForge

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Related Compounds

trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-5-(4-methyl-1,3-thiazol-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87857064
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-oxazol-4-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90686227
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-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 87775809
(5Z)-5-[(2E)-2-[1-(5-cyclopropyl-5-hydroxypentan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 131673861
cis-(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;hydrate
CID 88711184
trans-(1R,3S,5Z)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 156599249
(3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87899158
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 92852870
trans-(1S,3R,5E)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 5283723
cis-(1S,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 171156750
(5S)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(1,3-thiazol-2-yl)hexan-1-ol
CID 87876435
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-fluoro-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 88640984

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-thiazol-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-thiazol-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 90981874) is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-thiazol-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-thiazol-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-thiazol-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CC[C@H](O)c4nccs4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-thiazol-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is QJNOGQFMWHFUOB-QZEFAAEISA-N. The full InChI is InChI=1S/C27H39NO3S/c1-17(6-11-24(30)26-28-13-14-32-26)22-9-10-23-19(5-4-12-27(22,23)3)7-8-20-15-21(29)16-25(31)18(20)2/h7-8,13-14,17,21-25,29-31H,2,4-6,9-12,15-16H2,1,3H3/t17-,21-,22-,23+,24+,25+,27-/m1/s1.
What are the key properties of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-thiazol-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-thiazol-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 457.68 g/mol, XLogP of 5.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-(1,3-thiazol-2-yl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 90981874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).