5-[(4R)-4-butyl-5-methylcyclohex-2-en-1-yl]-12-heptan-3-yl-11-methyl-8-N,8-N-bis(4-methylcyclohexyl)-2-N-(6-methylheptan-3-yl)-2-N-octan-4-yl-1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulene-2,8-diamine

C63H118N2 — CID 89247134

IUPAC5-[(4R)-4-butyl-5-methylcyclohex-2-en-1-yl]-12-heptan-3-yl-11-methyl-8-N,8-N-bis(4-methylcyclohexyl)-2-N-(6-methylheptan-3-yl)-2-N-octan-4-yl-1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulene-2,8-diamine
SMILESCCCCC(CC)C1C(C)CCC(N(C2CCC(C)CC2)C2CCC(C)CC2)CCC(C2C=C[C@H](CCCC)C(C)C2)C2CCC(N(C(CC)CCC(C)C)C(CCC)CCCC)CC21
InChIInChI=1S/C63H118N2/c1-13-19-23-51(17-5)63-49(11)31-39-58(65(56-35-27-47(9)28-36-56)57-37-29-48(10)30-38-57)40-42-60(53-33-32-52(24-20-14-2)50(12)44-53)61-43-41-59(45-62(61)63)64(54(18-6)34-26-46(7)8)55(22-16-4)25-21-15-3/h32-33,46-63H,13-31,34-45H2,1-12H3/t47?,48?,49?,50?,51?,52-,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?/m0/s1
InChIKeyHAUOYZMIAUAGLQ-OTJZWDQHSA-N
MW903.65 g/mol
LogP19.15
Rot. Bonds24

About 5-[(4R)-4-butyl-5-methylcyclohex-2-en-1-yl]-12-heptan-3-yl-11-methyl-8-N,8-N-bis(4-methylcyclohexyl)-2-N-(6-methylheptan-3-yl)-2-N-octan-4-yl-1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulene-2,8-diamine

5-[(4R)-4-butyl-5-methylcyclohex-2-en-1-yl]-12-heptan-3-yl-11-methyl-8-N,8-N-bis(4-methylcyclohexyl)-2-N-(6-methylheptan-3-yl)-2-N-octan-4-yl-1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulene-2,8-diamine (PubChem CID 89247134) has the molecular formula C63H118N2 and a molecular weight of 903.65 g/mol. Its IUPAC name is 5-[(4R)-4-butyl-5-methylcyclohex-2-en-1-yl]-12-heptan-3-yl-11-methyl-8-N,8-N-bis(4-methylcyclohexyl)-2-N-(6-methylheptan-3-yl)-2-N-octan-4-yl-1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulene-2,8-diamine.

Molecular Properties

Compound Name5-[(4R)-4-butyl-5-methylcyclohex-2-en-1-yl]-12-heptan-3-yl-11-methyl-8-N,8-N-bis(4-methylcyclohexyl)-2-N-(6-methylheptan-3-yl)-2-N-octan-4-yl-1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulene-2,8-diamine
PubChem CID89247134
Molecular FormulaC63H118N2
Molecular Weight903.65 g/mol
Exact Mass902.93
IUPAC Name5-[(4R)-4-butyl-5-methylcyclohex-2-en-1-yl]-12-heptan-3-yl-11-methyl-8-N,8-N-bis(4-methylcyclohexyl)-2-N-(6-methylheptan-3-yl)-2-N-octan-4-yl-1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulene-2,8-diamine
SMILESCCCCC(CC)C1C(C)CCC(N(C2CCC(C)CC2)C2CCC(C)CC2)CCC(C2C=C[C@H](CCCC)C(C)C2)C2CCC(N(C(CC)CCC(C)C)C(CCC)CCCC)CC21
InChIInChI=1S/C63H118N2/c1-13-19-23-51(17-5)63-49(11)31-39-58(65(56-35-27-47(9)28-36-56)57-37-29-48(10)30-38-57)40-42-60(53-33-32-52(24-20-14-2)50(12)44-53)61-43-41-59(45-62(61)63)64(54(18-6)34-26-46(7)8)55(22-16-4)25-21-15-3/h32-33,46-63H,13-31,34-45H2,1-12H3/t47?,48?,49?,50?,51?,52-,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?/m0/s1
InChIKeyHAUOYZMIAUAGLQ-OTJZWDQHSA-N
XLogP19.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.65
LogP ≤ 519.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(4R)-4-butyl-5-methylcyclohex-2-en-1-yl]-12-heptan-3-yl-11-methyl-8-N,8-N-bis(4-methylcyclohexyl)-2-N-(6-methylheptan-3-yl)-2-N-octan-4-yl-1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulene-2,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-4-butyl-5-methylcyclohex-2-en-1-yl]-12-heptan-3-yl-11-methyl-8-N,8-N-bis(4-methylcyclohexyl)-2-N-(6-methylheptan-3-yl)-2-N-octan-4-yl-1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulene-2,8-diamine?
The IUPAC name of 5-[(4R)-4-butyl-5-methylcyclohex-2-en-1-yl]-12-heptan-3-yl-11-methyl-8-N,8-N-bis(4-methylcyclohexyl)-2-N-(6-methylheptan-3-yl)-2-N-octan-4-yl-1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulene-2,8-diamine (CID 89247134) is 5-[(4R)-4-butyl-5-methylcyclohex-2-en-1-yl]-12-heptan-3-yl-11-methyl-8-N,8-N-bis(4-methylcyclohexyl)-2-N-(6-methylheptan-3-yl)-2-N-octan-4-yl-1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulene-2,8-diamine.
What is the SMILES notation for 5-[(4R)-4-butyl-5-methylcyclohex-2-en-1-yl]-12-heptan-3-yl-11-methyl-8-N,8-N-bis(4-methylcyclohexyl)-2-N-(6-methylheptan-3-yl)-2-N-octan-4-yl-1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulene-2,8-diamine?
The canonical SMILES for 5-[(4R)-4-butyl-5-methylcyclohex-2-en-1-yl]-12-heptan-3-yl-11-methyl-8-N,8-N-bis(4-methylcyclohexyl)-2-N-(6-methylheptan-3-yl)-2-N-octan-4-yl-1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulene-2,8-diamine is CCCCC(CC)C1C(C)CCC(N(C2CCC(C)CC2)C2CCC(C)CC2)CCC(C2C=C[C@H](CCCC)C(C)C2)C2CCC(N(C(CC)CCC(C)C)C(CCC)CCCC)CC21.
What is the InChIKey of 5-[(4R)-4-butyl-5-methylcyclohex-2-en-1-yl]-12-heptan-3-yl-11-methyl-8-N,8-N-bis(4-methylcyclohexyl)-2-N-(6-methylheptan-3-yl)-2-N-octan-4-yl-1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulene-2,8-diamine?
The InChIKey is HAUOYZMIAUAGLQ-OTJZWDQHSA-N. The full InChI is InChI=1S/C63H118N2/c1-13-19-23-51(17-5)63-49(11)31-39-58(65(56-35-27-47(9)28-36-56)57-37-29-48(10)30-38-57)40-42-60(53-33-32-52(24-20-14-2)50(12)44-53)61-43-41-59(45-62(61)63)64(54(18-6)34-26-46(7)8)55(22-16-4)25-21-15-3/h32-33,46-63H,13-31,34-45H2,1-12H3/t47?,48?,49?,50?,51?,52-,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?/m0/s1.
What are the key properties of 5-[(4R)-4-butyl-5-methylcyclohex-2-en-1-yl]-12-heptan-3-yl-11-methyl-8-N,8-N-bis(4-methylcyclohexyl)-2-N-(6-methylheptan-3-yl)-2-N-octan-4-yl-1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulene-2,8-diamine?
5-[(4R)-4-butyl-5-methylcyclohex-2-en-1-yl]-12-heptan-3-yl-11-methyl-8-N,8-N-bis(4-methylcyclohexyl)-2-N-(6-methylheptan-3-yl)-2-N-octan-4-yl-1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulene-2,8-diamine has a molecular weight of 903.65 g/mol, XLogP of 19.15, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-4-butyl-5-methylcyclohex-2-en-1-yl]-12-heptan-3-yl-11-methyl-8-N,8-N-bis(4-methylcyclohexyl)-2-N-(6-methylheptan-3-yl)-2-N-octan-4-yl-1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulene-2,8-diamine is sourced from PubChem (CID 89247134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).