[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] N-tert-butylcarbamate

C27H43NO4 — CID 91437511

IUPAC[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] N-tert-butylcarbamate
SMILESC=C1[C@H](O)CC(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)COC(=O)NC(C)(C)C)CC[C@@H]23)C[C@H]1O
InChIInChI=1S/C27H43NO4/c1-17(16-32-25(31)28-26(3,4)5)21-11-12-22-20(8-7-13-27(21,22)6)10-9-19-14-23(29)18(2)24(30)15-19/h9-10,17,21-24,29-30H,2,7-8,11-16H2,1,3-6H3,(H,28,31)/t17-,21-,22+,23-,24-,27-/m1/s1
InChIKeyIDPVJVXKOLKKQU-HYFCVWBMSA-N
MW445.64 g/mol
LogP5.29
Rot. Bonds4

About [(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] N-tert-butylcarbamate

[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] N-tert-butylcarbamate (PubChem CID 91437511) has the molecular formula C27H43NO4 and a molecular weight of 445.64 g/mol. Its IUPAC name is [(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] N-tert-butylcarbamate
PubChem CID91437511
Molecular FormulaC27H43NO4
Molecular Weight445.64 g/mol
Exact Mass445.32
IUPAC Name[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] N-tert-butylcarbamate
SMILESC=C1[C@H](O)CC(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)COC(=O)NC(C)(C)C)CC[C@@H]23)C[C@H]1O
InChIInChI=1S/C27H43NO4/c1-17(16-32-25(31)28-26(3,4)5)21-11-12-22-20(8-7-13-27(21,22)6)10-9-19-14-23(29)18(2)24(30)15-19/h9-10,17,21-24,29-30H,2,7-8,11-16H2,1,3-6H3,(H,28,31)/t17-,21-,22+,23-,24-,27-/m1/s1
InChIKeyIDPVJVXKOLKKQU-HYFCVWBMSA-N
XLogP5.29
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.64
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] N-tert-butylcarbamate with MolForge

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Related Compounds

[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2,2-dimethylpropanoate
CID 90882626
[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2,2-dimethylbutanoate
CID 91141774
(3R)-5-[(2E)-2-[(7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 89279694
[(2S)-2-[(1R,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2-hydroxy-2-methylpropanoate
CID 56998182
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 126549796
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2R)-4-fluoropentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 58386219
5-[(2E)-2-[1-[1-(3-hydroxy-2,3-dimethylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 156963766
(3R)-5-[(2E)-2-[(1R)-1-[(6S)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 143831316
trans-(1R,3R)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 89289828
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2R)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 25025381
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2S)-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123776289
trans-(1R,3R)-5-[2-[(7aR)-1-(6-hydroxy-6-methyloctan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 91403967

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] N-tert-butylcarbamate?
The IUPAC name of [(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] N-tert-butylcarbamate (CID 91437511) is [(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] N-tert-butylcarbamate?
The canonical SMILES for [(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] N-tert-butylcarbamate is C=C1[C@H](O)CC(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)COC(=O)NC(C)(C)C)CC[C@@H]23)C[C@H]1O.
What is the InChIKey of [(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] N-tert-butylcarbamate?
The InChIKey is IDPVJVXKOLKKQU-HYFCVWBMSA-N. The full InChI is InChI=1S/C27H43NO4/c1-17(16-32-25(31)28-26(3,4)5)21-11-12-22-20(8-7-13-27(21,22)6)10-9-19-14-23(29)18(2)24(30)15-19/h9-10,17,21-24,29-30H,2,7-8,11-16H2,1,3-6H3,(H,28,31)/t17-,21-,22+,23-,24-,27-/m1/s1.
What are the key properties of [(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] N-tert-butylcarbamate?
[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] N-tert-butylcarbamate has a molecular weight of 445.64 g/mol, XLogP of 5.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] N-tert-butylcarbamate is sourced from PubChem (CID 91437511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).