(7aR)-1-[(1R)-5-[(9aS)-2,6-dimethyl-10-(5-methylcyclohex-2-en-1-yl)-1,4,4a,5,6,8a,9,9a,10,10a-decahydroanthracen-9-yl]cyclohex-3-en-1-yl]-2-ethenyl-3-propyl-3a,7a-dihydroindole

C42H57N — CID 70451376

IUPAC(7aR)-1-[(1R)-5-[(9aS)-2,6-dimethyl-10-(5-methylcyclohex-2-en-1-yl)-1,4,4a,5,6,8a,9,9a,10,10a-decahydroanthracen-9-yl]cyclohex-3-en-1-yl]-2-ethenyl-3-propyl-3a,7a-dihydroindole
SMILESC=CC1=C(CCC)C2C=CC=C[C@H]2N1[C@@H]1CC=CC(C2C3C=CC(C)CC3C(C3C=CCC(C)C3)C3CC=C(C)C[C@@H]32)C1
InChIInChI=1S/C42H57N/c1-6-12-33-34-17-8-9-18-40(34)43(39(33)7-2)32-16-11-15-31(26-32)42-36-22-20-28(4)24-37(36)41(30-14-10-13-27(3)23-30)35-21-19-29(5)25-38(35)42/h7-11,14-15,17-20,22,27-28,30-32,34-38,40-42H,2,6,12-13,16,21,23-26H2,1,3-5H3/t27?,28?,30?,31?,32-,34?,35?,36?,37?,38+,40-,41?,42?/m1/s1
InChIKeyBOOWIAWYCQBJIE-PYJWKVOBSA-N
MW575.93 g/mol
LogP10.64
Rot. Bonds6

About (7aR)-1-[(1R)-5-[(9aS)-2,6-dimethyl-10-(5-methylcyclohex-2-en-1-yl)-1,4,4a,5,6,8a,9,9a,10,10a-decahydroanthracen-9-yl]cyclohex-3-en-1-yl]-2-ethenyl-3-propyl-3a,7a-dihydroindole

(7aR)-1-[(1R)-5-[(9aS)-2,6-dimethyl-10-(5-methylcyclohex-2-en-1-yl)-1,4,4a,5,6,8a,9,9a,10,10a-decahydroanthracen-9-yl]cyclohex-3-en-1-yl]-2-ethenyl-3-propyl-3a,7a-dihydroindole (PubChem CID 70451376) has the molecular formula C42H57N and a molecular weight of 575.93 g/mol. Its IUPAC name is (7aR)-1-[(1R)-5-[(9aS)-2,6-dimethyl-10-(5-methylcyclohex-2-en-1-yl)-1,4,4a,5,6,8a,9,9a,10,10a-decahydroanthracen-9-yl]cyclohex-3-en-1-yl]-2-ethenyl-3-propyl-3a,7a-dihydroindole.

Molecular Properties

Compound Name(7aR)-1-[(1R)-5-[(9aS)-2,6-dimethyl-10-(5-methylcyclohex-2-en-1-yl)-1,4,4a,5,6,8a,9,9a,10,10a-decahydroanthracen-9-yl]cyclohex-3-en-1-yl]-2-ethenyl-3-propyl-3a,7a-dihydroindole
PubChem CID70451376
Molecular FormulaC42H57N
Molecular Weight575.93 g/mol
Exact Mass575.45
IUPAC Name(7aR)-1-[(1R)-5-[(9aS)-2,6-dimethyl-10-(5-methylcyclohex-2-en-1-yl)-1,4,4a,5,6,8a,9,9a,10,10a-decahydroanthracen-9-yl]cyclohex-3-en-1-yl]-2-ethenyl-3-propyl-3a,7a-dihydroindole
SMILESC=CC1=C(CCC)C2C=CC=C[C@H]2N1[C@@H]1CC=CC(C2C3C=CC(C)CC3C(C3C=CCC(C)C3)C3CC=C(C)C[C@@H]32)C1
InChIInChI=1S/C42H57N/c1-6-12-33-34-17-8-9-18-40(34)43(39(33)7-2)32-16-11-15-31(26-32)42-36-22-20-28(4)24-37(36)41(30-14-10-13-27(3)23-30)35-21-19-29(5)25-38(35)42/h7-11,14-15,17-20,22,27-28,30-32,34-38,40-42H,2,6,12-13,16,21,23-26H2,1,3-5H3/t27?,28?,30?,31?,32-,34?,35?,36?,37?,38+,40-,41?,42?/m1/s1
InChIKeyBOOWIAWYCQBJIE-PYJWKVOBSA-N
XLogP10.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.93
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (7aR)-1-[(1R)-5-[(9aS)-2,6-dimethyl-10-(5-methylcyclohex-2-en-1-yl)-1,4,4a,5,6,8a,9,9a,10,10a-decahydroanthracen-9-yl]cyclohex-3-en-1-yl]-2-ethenyl-3-propyl-3a,7a-dihydroindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7aR)-1-[(1R)-5-[(9aS)-2,6-dimethyl-10-(5-methylcyclohex-2-en-1-yl)-1,4,4a,5,6,8a,9,9a,10,10a-decahydroanthracen-9-yl]cyclohex-3-en-1-yl]-2-ethenyl-3-propyl-3a,7a-dihydroindole?
The IUPAC name of (7aR)-1-[(1R)-5-[(9aS)-2,6-dimethyl-10-(5-methylcyclohex-2-en-1-yl)-1,4,4a,5,6,8a,9,9a,10,10a-decahydroanthracen-9-yl]cyclohex-3-en-1-yl]-2-ethenyl-3-propyl-3a,7a-dihydroindole (CID 70451376) is (7aR)-1-[(1R)-5-[(9aS)-2,6-dimethyl-10-(5-methylcyclohex-2-en-1-yl)-1,4,4a,5,6,8a,9,9a,10,10a-decahydroanthracen-9-yl]cyclohex-3-en-1-yl]-2-ethenyl-3-propyl-3a,7a-dihydroindole.
What is the SMILES notation for (7aR)-1-[(1R)-5-[(9aS)-2,6-dimethyl-10-(5-methylcyclohex-2-en-1-yl)-1,4,4a,5,6,8a,9,9a,10,10a-decahydroanthracen-9-yl]cyclohex-3-en-1-yl]-2-ethenyl-3-propyl-3a,7a-dihydroindole?
The canonical SMILES for (7aR)-1-[(1R)-5-[(9aS)-2,6-dimethyl-10-(5-methylcyclohex-2-en-1-yl)-1,4,4a,5,6,8a,9,9a,10,10a-decahydroanthracen-9-yl]cyclohex-3-en-1-yl]-2-ethenyl-3-propyl-3a,7a-dihydroindole is C=CC1=C(CCC)C2C=CC=C[C@H]2N1[C@@H]1CC=CC(C2C3C=CC(C)CC3C(C3C=CCC(C)C3)C3CC=C(C)C[C@@H]32)C1.
What is the InChIKey of (7aR)-1-[(1R)-5-[(9aS)-2,6-dimethyl-10-(5-methylcyclohex-2-en-1-yl)-1,4,4a,5,6,8a,9,9a,10,10a-decahydroanthracen-9-yl]cyclohex-3-en-1-yl]-2-ethenyl-3-propyl-3a,7a-dihydroindole?
The InChIKey is BOOWIAWYCQBJIE-PYJWKVOBSA-N. The full InChI is InChI=1S/C42H57N/c1-6-12-33-34-17-8-9-18-40(34)43(39(33)7-2)32-16-11-15-31(26-32)42-36-22-20-28(4)24-37(36)41(30-14-10-13-27(3)23-30)35-21-19-29(5)25-38(35)42/h7-11,14-15,17-20,22,27-28,30-32,34-38,40-42H,2,6,12-13,16,21,23-26H2,1,3-5H3/t27?,28?,30?,31?,32-,34?,35?,36?,37?,38+,40-,41?,42?/m1/s1.
What are the key properties of (7aR)-1-[(1R)-5-[(9aS)-2,6-dimethyl-10-(5-methylcyclohex-2-en-1-yl)-1,4,4a,5,6,8a,9,9a,10,10a-decahydroanthracen-9-yl]cyclohex-3-en-1-yl]-2-ethenyl-3-propyl-3a,7a-dihydroindole?
(7aR)-1-[(1R)-5-[(9aS)-2,6-dimethyl-10-(5-methylcyclohex-2-en-1-yl)-1,4,4a,5,6,8a,9,9a,10,10a-decahydroanthracen-9-yl]cyclohex-3-en-1-yl]-2-ethenyl-3-propyl-3a,7a-dihydroindole has a molecular weight of 575.93 g/mol, XLogP of 10.64, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-1-[(1R)-5-[(9aS)-2,6-dimethyl-10-(5-methylcyclohex-2-en-1-yl)-1,4,4a,5,6,8a,9,9a,10,10a-decahydroanthracen-9-yl]cyclohex-3-en-1-yl]-2-ethenyl-3-propyl-3a,7a-dihydroindole is sourced from PubChem (CID 70451376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).