[(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-aminoacetate

C29H47NO4 — CID 87296273

IUPAC[(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-aminoacetate
SMILESC=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](OC(=O)CN)CC1O
InChIInChI=1S/C29H47NO4/c1-19(8-6-14-28(3,4)33)24-12-13-25-21(9-7-15-29(24,25)5)10-11-22-16-23(34-27(32)18-30)17-26(31)20(22)2/h10-11,19,23-26,31,33H,2,6-9,12-18,30H2,1,3-5H3/b21-10?,22-11-/t19-,23-,24-,25?,26?,29-/m1/s1
InChIKeyGRIXAILECRUYNI-IWULCAIXSA-N
MW473.70 g/mol
LogP5.21
Rot. Bonds8

About [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-aminoacetate

[(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-aminoacetate (PubChem CID 87296273) has the molecular formula C29H47NO4 and a molecular weight of 473.70 g/mol. Its IUPAC name is [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-aminoacetate.

Molecular Properties

Compound Name[(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-aminoacetate
PubChem CID87296273
Molecular FormulaC29H47NO4
Molecular Weight473.70 g/mol
Exact Mass473.35
IUPAC Name[(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-aminoacetate
SMILESC=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](OC(=O)CN)CC1O
InChIInChI=1S/C29H47NO4/c1-19(8-6-14-28(3,4)33)24-12-13-25-21(9-7-15-29(24,25)5)10-11-22-16-23(34-27(32)18-30)17-26(31)20(22)2/h10-11,19,23-26,31,33H,2,6-9,12-18,30H2,1,3-5H3/b21-10?,22-11-/t19-,23-,24-,25?,26?,29-/m1/s1
InChIKeyGRIXAILECRUYNI-IWULCAIXSA-N
XLogP5.21
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.70
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-aminoacetate with MolForge

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Related Compounds

[(1R)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-bromoacetate
CID 123495200
[(1R,3Z)-3-[(2E)-2-[(1R,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-bromoacetate
CID 118243817
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
trans-(1S,3E,5R)-3-[(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]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexan-1-ol
CID 101045762
trans-(1S,3Z,5R)-3-[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]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexan-1-ol
CID 162342632
trans-(1S,3Z,5R)-3-[(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]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexan-1-ol
CID 15052098
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
methyl (5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-5-acetyloxy-3-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexanoate
CID 10961516
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-hydroxy-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 58364265
[(1R,3Z)-3-[(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]-5-hydroxy-4-methylidenecyclohexyl] (Z,12R)-12-acetyloxyoctadec-9-enoate
CID 177063012

Frequently Asked Questions

What is the IUPAC name of [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-aminoacetate?
The IUPAC name of [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-aminoacetate (CID 87296273) is [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-aminoacetate.
What is the SMILES notation for [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-aminoacetate?
The canonical SMILES for [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-aminoacetate is C=C1/C(=C\C=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](OC(=O)CN)CC1O.
What is the InChIKey of [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-aminoacetate?
The InChIKey is GRIXAILECRUYNI-IWULCAIXSA-N. The full InChI is InChI=1S/C29H47NO4/c1-19(8-6-14-28(3,4)33)24-12-13-25-21(9-7-15-29(24,25)5)10-11-22-16-23(34-27(32)18-30)17-26(31)20(22)2/h10-11,19,23-26,31,33H,2,6-9,12-18,30H2,1,3-5H3/b21-10?,22-11-/t19-,23-,24-,25?,26?,29-/m1/s1.
What are the key properties of [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-aminoacetate?
[(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-aminoacetate has a molecular weight of 473.70 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl] 2-aminoacetate is sourced from PubChem (CID 87296273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).