(1R,3aS,4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;trans-(1R,3Z,5S)-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-(cyclopropylmethylamino)-4-methylidenecyclohexan-1-ol

C61H101NO2 — CID 157269128

About (1R,3aS,4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;trans-(1R,3Z,5S)-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-(cyclopropylmethylamino)-4-methylidenecyclohexan-1-ol

(1R,3aS,4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;trans-(1R,3Z,5S)-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-(cyclopropylmethylamino)-4-methylidenecyclohexan-1-ol (PubChem CID 157269128) has the molecular formula C61H101NO2 and a molecular weight of 880.48 g/mol. Its IUPAC name is (1R,3aS,4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;trans-(1R,3Z,5S)-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-(cyclopropylmethylamino)-4-methylidenecyclohexan-1-ol.

Molecular Properties

• Compound Name: (1R,3aS,4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;trans-(1R,3Z,5S)-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-(cyclopropylmethylamino)-4-methylidenecyclohexan-1-ol
• PubChem CID: 157269128
• Molecular Formula: C61H101NO2
• Molecular Weight: 880.48 g/mol
• Exact Mass: 879.78
• IUPAC Name: (1R,3aS,4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;trans-(1R,3Z,5S)-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-(cyclopropylmethylamino)-4-methylidenecyclohexan-1-ol
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)C)CC[C@@H]23)C[C@@H](C)C[C@@H]1C.C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1NCC1CC1
• InChI: InChI=1S/C31H51NO2.C30H50/c1-21(8-6-16-30(3,4)34)27-14-15-28-24(9-7-17-31(27,28)5)12-13-25-18-26(33)19-29(22(25)2)32-20-23-10-11-23;1-21-19-23(3)24(4)26(20-21)14-13-25-12-10-18-30(8)27(15-16-28(25)30)22(2)11-9-17-29(5,6)7/h12-13,21,23,26-29,32-34H,2,6-11,14-20H2,1,3-5H3;13-14,21-23,27-28H,4,9-12,15-20H2,1-3,5-8H3/b24-12+,25-13-;25-13+,26-14-/t21-,26-,27-,28+,29+,31-;21-,22+,23-,27+,28-,30+/m10/s1
• InChIKey: AYIHCXQAYIOWEH-DEWZHQNFSA-N
• XLogP: 16.24
• TPSA: 52.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.48
LogP ≤ 5	16.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;trans-(1R,3Z,5S)-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-(cyclopropylmethylamino)-4-methylidenecyclohexan-1-ol?

The IUPAC name of (1R,3aS,4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;trans-(1R,3Z,5S)-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-(cyclopropylmethylamino)-4-methylidenecyclohexan-1-ol (CID 157269128) is (1R,3aS,4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;trans-(1R,3Z,5S)-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-(cyclopropylmethylamino)-4-methylidenecyclohexan-1-ol.

What is the SMILES notation for (1R,3aS,4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;trans-(1R,3Z,5S)-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-(cyclopropylmethylamino)-4-methylidenecyclohexan-1-ol?

The canonical SMILES for (1R,3aS,4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;trans-(1R,3Z,5S)-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-(cyclopropylmethylamino)-4-methylidenecyclohexan-1-ol is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)C)CC[C@@H]23)C[C@@H](C)C[C@@H]1C.C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1NCC1CC1.

What is the InChIKey of (1R,3aS,4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;trans-(1R,3Z,5S)-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-(cyclopropylmethylamino)-4-methylidenecyclohexan-1-ol?

The InChIKey is AYIHCXQAYIOWEH-DEWZHQNFSA-N. The full InChI is InChI=1S/C31H51NO2.C30H50/c1-21(8-6-16-30(3,4)34)27-14-15-28-24(9-7-17-31(27,28)5)12-13-25-18-26(33)19-29(22(25)2)32-20-23-10-11-23;1-21-19-23(3)24(4)26(20-21)14-13-25-12-10-18-30(8)27(15-16-28(25)30)22(2)11-9-17-29(5,6)7/h12-13,21,23,26-29,32-34H,2,6-11,14-20H2,1,3-5H3;13-14,21-23,27-28H,4,9-12,15-20H2,1-3,5-8H3/b24-12+,25-13-;25-13+,26-14-/t21-,26-,27-,28+,29+,31-;21-,22+,23-,27+,28-,30+/m10/s1.

What are the key properties of (1R,3aS,4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;trans-(1R,3Z,5S)-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-(cyclopropylmethylamino)-4-methylidenecyclohexan-1-ol?

(1R,3aS,4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;trans-(1R,3Z,5S)-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-(cyclopropylmethylamino)-4-methylidenecyclohexan-1-ol has a molecular weight of 880.48 g/mol, XLogP of 16.24, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;trans-(1R,3Z,5S)-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-(cyclopropylmethylamino)-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 157269128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).