(12Z)-10-amino-8-butan-2-yl-4a,5,8,9-tetramethyl-1,2,3,4,5,6,7,9,10,11-decahydrobenzo[10]annulen-2-ol;ethane;3-ethyl-2-methylheptane

C34H69NO — CID 162385957

IUPAC(12Z)-10-amino-8-butan-2-yl-4a,5,8,9-tetramethyl-1,2,3,4,5,6,7,9,10,11-decahydrobenzo[10]annulen-2-ol;ethane;3-ethyl-2-methylheptane
SMILESCC.CCC(C)C1(C)CCC(C)C2(C)CCC(O)C/C2=C/CC(N)C1C.CCCCC(CC)C(C)C
InChIInChI=1S/C22H41NO.C10H22.C2H6/c1-7-15(2)21(5)12-10-16(3)22(6)13-11-19(24)14-18(22)8-9-20(23)17(21)4;1-5-7-8-10(6-2)9(3)4;1-2/h8,15-17,19-20,24H,7,9-14,23H2,1-6H3;9-10H,5-8H2,1-4H3;1-2H3/b18-8-;;
InChIKeyMHFQNDZNRSYHTF-OHUGTHHSSA-N
MW507.93 g/mol
LogP10.18
Rot. Bonds7

About (12Z)-10-amino-8-butan-2-yl-4a,5,8,9-tetramethyl-1,2,3,4,5,6,7,9,10,11-decahydrobenzo[10]annulen-2-ol;ethane;3-ethyl-2-methylheptane

(12Z)-10-amino-8-butan-2-yl-4a,5,8,9-tetramethyl-1,2,3,4,5,6,7,9,10,11-decahydrobenzo[10]annulen-2-ol;ethane;3-ethyl-2-methylheptane (PubChem CID 162385957) has the molecular formula C34H69NO and a molecular weight of 507.93 g/mol. Its IUPAC name is (12Z)-10-amino-8-butan-2-yl-4a,5,8,9-tetramethyl-1,2,3,4,5,6,7,9,10,11-decahydrobenzo[10]annulen-2-ol;ethane;3-ethyl-2-methylheptane.

Molecular Properties

Compound Name(12Z)-10-amino-8-butan-2-yl-4a,5,8,9-tetramethyl-1,2,3,4,5,6,7,9,10,11-decahydrobenzo[10]annulen-2-ol;ethane;3-ethyl-2-methylheptane
PubChem CID162385957
Molecular FormulaC34H69NO
Molecular Weight507.93 g/mol
Exact Mass507.54
IUPAC Name(12Z)-10-amino-8-butan-2-yl-4a,5,8,9-tetramethyl-1,2,3,4,5,6,7,9,10,11-decahydrobenzo[10]annulen-2-ol;ethane;3-ethyl-2-methylheptane
SMILESCC.CCC(C)C1(C)CCC(C)C2(C)CCC(O)C/C2=C/CC(N)C1C.CCCCC(CC)C(C)C
InChIInChI=1S/C22H41NO.C10H22.C2H6/c1-7-15(2)21(5)12-10-16(3)22(6)13-11-19(24)14-18(22)8-9-20(23)17(21)4;1-5-7-8-10(6-2)9(3)4;1-2/h8,15-17,19-20,24H,7,9-14,23H2,1-6H3;9-10H,5-8H2,1-4H3;1-2H3/b18-8-;;
InChIKeyMHFQNDZNRSYHTF-OHUGTHHSSA-N
XLogP10.18
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.93
LogP ≤ 510.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (12Z)-10-amino-8-butan-2-yl-4a,5,8,9-tetramethyl-1,2,3,4,5,6,7,9,10,11-decahydrobenzo[10]annulen-2-ol;ethane;3-ethyl-2-methylheptane with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of (12Z)-10-amino-8-butan-2-yl-4a,5,8,9-tetramethyl-1,2,3,4,5,6,7,9,10,11-decahydrobenzo[10]annulen-2-ol;ethane;3-ethyl-2-methylheptane?
The IUPAC name of (12Z)-10-amino-8-butan-2-yl-4a,5,8,9-tetramethyl-1,2,3,4,5,6,7,9,10,11-decahydrobenzo[10]annulen-2-ol;ethane;3-ethyl-2-methylheptane (CID 162385957) is (12Z)-10-amino-8-butan-2-yl-4a,5,8,9-tetramethyl-1,2,3,4,5,6,7,9,10,11-decahydrobenzo[10]annulen-2-ol;ethane;3-ethyl-2-methylheptane.
What is the SMILES notation for (12Z)-10-amino-8-butan-2-yl-4a,5,8,9-tetramethyl-1,2,3,4,5,6,7,9,10,11-decahydrobenzo[10]annulen-2-ol;ethane;3-ethyl-2-methylheptane?
The canonical SMILES for (12Z)-10-amino-8-butan-2-yl-4a,5,8,9-tetramethyl-1,2,3,4,5,6,7,9,10,11-decahydrobenzo[10]annulen-2-ol;ethane;3-ethyl-2-methylheptane is CC.CCC(C)C1(C)CCC(C)C2(C)CCC(O)C/C2=C/CC(N)C1C.CCCCC(CC)C(C)C.
What is the InChIKey of (12Z)-10-amino-8-butan-2-yl-4a,5,8,9-tetramethyl-1,2,3,4,5,6,7,9,10,11-decahydrobenzo[10]annulen-2-ol;ethane;3-ethyl-2-methylheptane?
The InChIKey is MHFQNDZNRSYHTF-OHUGTHHSSA-N. The full InChI is InChI=1S/C22H41NO.C10H22.C2H6/c1-7-15(2)21(5)12-10-16(3)22(6)13-11-19(24)14-18(22)8-9-20(23)17(21)4;1-5-7-8-10(6-2)9(3)4;1-2/h8,15-17,19-20,24H,7,9-14,23H2,1-6H3;9-10H,5-8H2,1-4H3;1-2H3/b18-8-;;.
What are the key properties of (12Z)-10-amino-8-butan-2-yl-4a,5,8,9-tetramethyl-1,2,3,4,5,6,7,9,10,11-decahydrobenzo[10]annulen-2-ol;ethane;3-ethyl-2-methylheptane?
(12Z)-10-amino-8-butan-2-yl-4a,5,8,9-tetramethyl-1,2,3,4,5,6,7,9,10,11-decahydrobenzo[10]annulen-2-ol;ethane;3-ethyl-2-methylheptane has a molecular weight of 507.93 g/mol, XLogP of 10.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-10-amino-8-butan-2-yl-4a,5,8,9-tetramethyl-1,2,3,4,5,6,7,9,10,11-decahydrobenzo[10]annulen-2-ol;ethane;3-ethyl-2-methylheptane is sourced from PubChem (CID 162385957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).