(6aR,10aS,11aS)-1-[3-(cyclohexylmethyl)cyclohexyl]-4,5,6,6a,7,9,10a,11a-octamethyl-8-propan-2-yl-2,3,4,4a,5,5a,6,7,10,11,12,12a-dodecahydro-1H-tetracene

C42H72 — CID 123656550

IUPAC(6aR,10aS,11aS)-1-[3-(cyclohexylmethyl)cyclohexyl]-4,5,6,6a,7,9,10a,11a-octamethyl-8-propan-2-yl-2,3,4,4a,5,5a,6,7,10,11,12,12a-dodecahydro-1H-tetracene
SMILESCC1=C(C(C)C)C(C)[C@@]2(C)C(C)C3C(C)C4C(C)CCC(C5CCCC(CC6CCCCC6)C5)C4C[C@@]3(C)C[C@@]2(C)C1
InChIInChI=1S/C42H72/c1-26(2)37-28(4)23-41(9)25-40(8)24-36-35(34-18-14-17-33(22-34)21-32-15-12-11-13-16-32)20-19-27(3)38(36)29(5)39(40)31(7)42(41,10)30(37)6/h26-27,29-36,38-39H,11-25H2,1-10H3/t27?,29?,30?,31?,33?,34?,35?,36?,38?,39?,40-,41+,42-/m0/s1
InChIKeyQUPGNFVNXWSREB-XHKHPLOKSA-N
MW577.04 g/mol
LogP12.77
Rot. Bonds4

About (6aR,10aS,11aS)-1-[3-(cyclohexylmethyl)cyclohexyl]-4,5,6,6a,7,9,10a,11a-octamethyl-8-propan-2-yl-2,3,4,4a,5,5a,6,7,10,11,12,12a-dodecahydro-1H-tetracene

(6aR,10aS,11aS)-1-[3-(cyclohexylmethyl)cyclohexyl]-4,5,6,6a,7,9,10a,11a-octamethyl-8-propan-2-yl-2,3,4,4a,5,5a,6,7,10,11,12,12a-dodecahydro-1H-tetracene (PubChem CID 123656550) has the molecular formula C42H72 and a molecular weight of 577.04 g/mol. Its IUPAC name is (6aR,10aS,11aS)-1-[3-(cyclohexylmethyl)cyclohexyl]-4,5,6,6a,7,9,10a,11a-octamethyl-8-propan-2-yl-2,3,4,4a,5,5a,6,7,10,11,12,12a-dodecahydro-1H-tetracene.

Molecular Properties

Compound Name(6aR,10aS,11aS)-1-[3-(cyclohexylmethyl)cyclohexyl]-4,5,6,6a,7,9,10a,11a-octamethyl-8-propan-2-yl-2,3,4,4a,5,5a,6,7,10,11,12,12a-dodecahydro-1H-tetracene
PubChem CID123656550
Molecular FormulaC42H72
Molecular Weight577.04 g/mol
Exact Mass576.56
IUPAC Name(6aR,10aS,11aS)-1-[3-(cyclohexylmethyl)cyclohexyl]-4,5,6,6a,7,9,10a,11a-octamethyl-8-propan-2-yl-2,3,4,4a,5,5a,6,7,10,11,12,12a-dodecahydro-1H-tetracene
SMILESCC1=C(C(C)C)C(C)[C@@]2(C)C(C)C3C(C)C4C(C)CCC(C5CCCC(CC6CCCCC6)C5)C4C[C@@]3(C)C[C@@]2(C)C1
InChIInChI=1S/C42H72/c1-26(2)37-28(4)23-41(9)25-40(8)24-36-35(34-18-14-17-33(22-34)21-32-15-12-11-13-16-32)20-19-27(3)38(36)29(5)39(40)31(7)42(41,10)30(37)6/h26-27,29-36,38-39H,11-25H2,1-10H3/t27?,29?,30?,31?,33?,34?,35?,36?,38?,39?,40-,41+,42-/m0/s1
InChIKeyQUPGNFVNXWSREB-XHKHPLOKSA-N
XLogP12.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.04
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (6aR,10aS,11aS)-1-[3-(cyclohexylmethyl)cyclohexyl]-4,5,6,6a,7,9,10a,11a-octamethyl-8-propan-2-yl-2,3,4,4a,5,5a,6,7,10,11,12,12a-dodecahydro-1H-tetracene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aS,11aS)-1-[3-(cyclohexylmethyl)cyclohexyl]-4,5,6,6a,7,9,10a,11a-octamethyl-8-propan-2-yl-2,3,4,4a,5,5a,6,7,10,11,12,12a-dodecahydro-1H-tetracene?
The IUPAC name of (6aR,10aS,11aS)-1-[3-(cyclohexylmethyl)cyclohexyl]-4,5,6,6a,7,9,10a,11a-octamethyl-8-propan-2-yl-2,3,4,4a,5,5a,6,7,10,11,12,12a-dodecahydro-1H-tetracene (CID 123656550) is (6aR,10aS,11aS)-1-[3-(cyclohexylmethyl)cyclohexyl]-4,5,6,6a,7,9,10a,11a-octamethyl-8-propan-2-yl-2,3,4,4a,5,5a,6,7,10,11,12,12a-dodecahydro-1H-tetracene.
What is the SMILES notation for (6aR,10aS,11aS)-1-[3-(cyclohexylmethyl)cyclohexyl]-4,5,6,6a,7,9,10a,11a-octamethyl-8-propan-2-yl-2,3,4,4a,5,5a,6,7,10,11,12,12a-dodecahydro-1H-tetracene?
The canonical SMILES for (6aR,10aS,11aS)-1-[3-(cyclohexylmethyl)cyclohexyl]-4,5,6,6a,7,9,10a,11a-octamethyl-8-propan-2-yl-2,3,4,4a,5,5a,6,7,10,11,12,12a-dodecahydro-1H-tetracene is CC1=C(C(C)C)C(C)[C@@]2(C)C(C)C3C(C)C4C(C)CCC(C5CCCC(CC6CCCCC6)C5)C4C[C@@]3(C)C[C@@]2(C)C1.
What is the InChIKey of (6aR,10aS,11aS)-1-[3-(cyclohexylmethyl)cyclohexyl]-4,5,6,6a,7,9,10a,11a-octamethyl-8-propan-2-yl-2,3,4,4a,5,5a,6,7,10,11,12,12a-dodecahydro-1H-tetracene?
The InChIKey is QUPGNFVNXWSREB-XHKHPLOKSA-N. The full InChI is InChI=1S/C42H72/c1-26(2)37-28(4)23-41(9)25-40(8)24-36-35(34-18-14-17-33(22-34)21-32-15-12-11-13-16-32)20-19-27(3)38(36)29(5)39(40)31(7)42(41,10)30(37)6/h26-27,29-36,38-39H,11-25H2,1-10H3/t27?,29?,30?,31?,33?,34?,35?,36?,38?,39?,40-,41+,42-/m0/s1.
What are the key properties of (6aR,10aS,11aS)-1-[3-(cyclohexylmethyl)cyclohexyl]-4,5,6,6a,7,9,10a,11a-octamethyl-8-propan-2-yl-2,3,4,4a,5,5a,6,7,10,11,12,12a-dodecahydro-1H-tetracene?
(6aR,10aS,11aS)-1-[3-(cyclohexylmethyl)cyclohexyl]-4,5,6,6a,7,9,10a,11a-octamethyl-8-propan-2-yl-2,3,4,4a,5,5a,6,7,10,11,12,12a-dodecahydro-1H-tetracene has a molecular weight of 577.04 g/mol, XLogP of 12.77, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aS,11aS)-1-[3-(cyclohexylmethyl)cyclohexyl]-4,5,6,6a,7,9,10a,11a-octamethyl-8-propan-2-yl-2,3,4,4a,5,5a,6,7,10,11,12,12a-dodecahydro-1H-tetracene is sourced from PubChem (CID 123656550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).