(11bS)-3-[(4S,6R)-4-(2-cyclohexa-1,3-dien-1-yl-5-methylcyclohex-2-en-1-yl)-6-[4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-(5-methylcyclohex-3-en-1-yl)-1,2-dihydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]-7-(cyclohexen-1-yl)-5a-methyl-6,6a,8,9,11b,12b-hexahydro-1H-[1]benzothiolo[2,3-b]carbazole

C61H74N4S — CID 176527012

IUPAC(11bS)-3-[(4S,6R)-4-(2-cyclohexa-1,3-dien-1-yl-5-methylcyclohex-2-en-1-yl)-6-[4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-(5-methylcyclohex-3-en-1-yl)-1,2-dihydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]-7-(cyclohexen-1-yl)-5a-methyl-6,6a,8,9,11b,12b-hexahydro-1H-[1]benzothiolo[2,3-b]carbazole
SMILESCC1C=CCC(C2=NC(C3=CC=CC[C@@H]3C)=NC([C@@H]3C[C@H](C4CC(C)CC=C4C4=CC=CCC4)C=CC3C3=CCC4C(=C3)SC3(C)CC5[C@@H](C=C43)C3=C(CCC=C3)N5C3=CCCCC3)N2)C1
InChIInChI=1S/C61H74N4S/c1-38-16-15-20-44(32-38)58-62-59(46-23-12-11-17-40(46)3)64-60(63-58)53-34-42(51-33-39(2)26-29-47(51)41-18-7-5-8-19-41)27-30-48(53)43-28-31-50-54-36-52-49-24-13-14-25-55(49)65(45-21-9-6-10-22-45)56(52)37-61(54,4)66-57(50)35-43/h5,7,11-13,15-16,18,21,23-24,27-30,35-36,38-40,42,44,48,50-53,56,60H,6,8-10,14,17,19-20,22,25-26,31-34,37H2,1-4H3,(H,62,63,64)/t38?,39?,40-,42+,44?,48?,50?,51?,52-,53+,56?,60?,61?/m0/s1
InChIKeySKPYERUFQMHYCI-BMRBPUBWSA-N
MW895.36 g/mol
LogP14.92
Rot. Bonds7

About (11bS)-3-[(4S,6R)-4-(2-cyclohexa-1,3-dien-1-yl-5-methylcyclohex-2-en-1-yl)-6-[4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-(5-methylcyclohex-3-en-1-yl)-1,2-dihydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]-7-(cyclohexen-1-yl)-5a-methyl-6,6a,8,9,11b,12b-hexahydro-1H-[1]benzothiolo[2,3-b]carbazole

(11bS)-3-[(4S,6R)-4-(2-cyclohexa-1,3-dien-1-yl-5-methylcyclohex-2-en-1-yl)-6-[4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-(5-methylcyclohex-3-en-1-yl)-1,2-dihydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]-7-(cyclohexen-1-yl)-5a-methyl-6,6a,8,9,11b,12b-hexahydro-1H-[1]benzothiolo[2,3-b]carbazole (PubChem CID 176527012) has the molecular formula C61H74N4S and a molecular weight of 895.36 g/mol. Its IUPAC name is (11bS)-3-[(4S,6R)-4-(2-cyclohexa-1,3-dien-1-yl-5-methylcyclohex-2-en-1-yl)-6-[4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-(5-methylcyclohex-3-en-1-yl)-1,2-dihydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]-7-(cyclohexen-1-yl)-5a-methyl-6,6a,8,9,11b,12b-hexahydro-1H-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

Compound Name(11bS)-3-[(4S,6R)-4-(2-cyclohexa-1,3-dien-1-yl-5-methylcyclohex-2-en-1-yl)-6-[4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-(5-methylcyclohex-3-en-1-yl)-1,2-dihydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]-7-(cyclohexen-1-yl)-5a-methyl-6,6a,8,9,11b,12b-hexahydro-1H-[1]benzothiolo[2,3-b]carbazole
PubChem CID176527012
Molecular FormulaC61H74N4S
Molecular Weight895.36 g/mol
Exact Mass894.56
IUPAC Name(11bS)-3-[(4S,6R)-4-(2-cyclohexa-1,3-dien-1-yl-5-methylcyclohex-2-en-1-yl)-6-[4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-(5-methylcyclohex-3-en-1-yl)-1,2-dihydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]-7-(cyclohexen-1-yl)-5a-methyl-6,6a,8,9,11b,12b-hexahydro-1H-[1]benzothiolo[2,3-b]carbazole
SMILESCC1C=CCC(C2=NC(C3=CC=CC[C@@H]3C)=NC([C@@H]3C[C@H](C4CC(C)CC=C4C4=CC=CCC4)C=CC3C3=CCC4C(=C3)SC3(C)CC5[C@@H](C=C43)C3=C(CCC=C3)N5C3=CCCCC3)N2)C1
InChIInChI=1S/C61H74N4S/c1-38-16-15-20-44(32-38)58-62-59(46-23-12-11-17-40(46)3)64-60(63-58)53-34-42(51-33-39(2)26-29-47(51)41-18-7-5-8-19-41)27-30-48(53)43-28-31-50-54-36-52-49-24-13-14-25-55(49)65(45-21-9-6-10-22-45)56(52)37-61(54,4)66-57(50)35-43/h5,7,11-13,15-16,18,21,23-24,27-30,35-36,38-40,42,44,48,50-53,56,60H,6,8-10,14,17,19-20,22,25-26,31-34,37H2,1-4H3,(H,62,63,64)/t38?,39?,40-,42+,44?,48?,50?,51?,52-,53+,56?,60?,61?/m0/s1
InChIKeySKPYERUFQMHYCI-BMRBPUBWSA-N
XLogP14.92
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.36
LogP ≤ 514.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (11bS)-3-[(4S,6R)-4-(2-cyclohexa-1,3-dien-1-yl-5-methylcyclohex-2-en-1-yl)-6-[4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-(5-methylcyclohex-3-en-1-yl)-1,2-dihydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]-7-(cyclohexen-1-yl)-5a-methyl-6,6a,8,9,11b,12b-hexahydro-1H-[1]benzothiolo[2,3-b]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11bS)-3-[(4S,6R)-4-(2-cyclohexa-1,3-dien-1-yl-5-methylcyclohex-2-en-1-yl)-6-[4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-(5-methylcyclohex-3-en-1-yl)-1,2-dihydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]-7-(cyclohexen-1-yl)-5a-methyl-6,6a,8,9,11b,12b-hexahydro-1H-[1]benzothiolo[2,3-b]carbazole?
The IUPAC name of (11bS)-3-[(4S,6R)-4-(2-cyclohexa-1,3-dien-1-yl-5-methylcyclohex-2-en-1-yl)-6-[4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-(5-methylcyclohex-3-en-1-yl)-1,2-dihydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]-7-(cyclohexen-1-yl)-5a-methyl-6,6a,8,9,11b,12b-hexahydro-1H-[1]benzothiolo[2,3-b]carbazole (CID 176527012) is (11bS)-3-[(4S,6R)-4-(2-cyclohexa-1,3-dien-1-yl-5-methylcyclohex-2-en-1-yl)-6-[4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-(5-methylcyclohex-3-en-1-yl)-1,2-dihydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]-7-(cyclohexen-1-yl)-5a-methyl-6,6a,8,9,11b,12b-hexahydro-1H-[1]benzothiolo[2,3-b]carbazole.
What is the SMILES notation for (11bS)-3-[(4S,6R)-4-(2-cyclohexa-1,3-dien-1-yl-5-methylcyclohex-2-en-1-yl)-6-[4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-(5-methylcyclohex-3-en-1-yl)-1,2-dihydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]-7-(cyclohexen-1-yl)-5a-methyl-6,6a,8,9,11b,12b-hexahydro-1H-[1]benzothiolo[2,3-b]carbazole?
The canonical SMILES for (11bS)-3-[(4S,6R)-4-(2-cyclohexa-1,3-dien-1-yl-5-methylcyclohex-2-en-1-yl)-6-[4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-(5-methylcyclohex-3-en-1-yl)-1,2-dihydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]-7-(cyclohexen-1-yl)-5a-methyl-6,6a,8,9,11b,12b-hexahydro-1H-[1]benzothiolo[2,3-b]carbazole is CC1C=CCC(C2=NC(C3=CC=CC[C@@H]3C)=NC([C@@H]3C[C@H](C4CC(C)CC=C4C4=CC=CCC4)C=CC3C3=CCC4C(=C3)SC3(C)CC5[C@@H](C=C43)C3=C(CCC=C3)N5C3=CCCCC3)N2)C1.
What is the InChIKey of (11bS)-3-[(4S,6R)-4-(2-cyclohexa-1,3-dien-1-yl-5-methylcyclohex-2-en-1-yl)-6-[4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-(5-methylcyclohex-3-en-1-yl)-1,2-dihydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]-7-(cyclohexen-1-yl)-5a-methyl-6,6a,8,9,11b,12b-hexahydro-1H-[1]benzothiolo[2,3-b]carbazole?
The InChIKey is SKPYERUFQMHYCI-BMRBPUBWSA-N. The full InChI is InChI=1S/C61H74N4S/c1-38-16-15-20-44(32-38)58-62-59(46-23-12-11-17-40(46)3)64-60(63-58)53-34-42(51-33-39(2)26-29-47(51)41-18-7-5-8-19-41)27-30-48(53)43-28-31-50-54-36-52-49-24-13-14-25-55(49)65(45-21-9-6-10-22-45)56(52)37-61(54,4)66-57(50)35-43/h5,7,11-13,15-16,18,21,23-24,27-30,35-36,38-40,42,44,48,50-53,56,60H,6,8-10,14,17,19-20,22,25-26,31-34,37H2,1-4H3,(H,62,63,64)/t38?,39?,40-,42+,44?,48?,50?,51?,52-,53+,56?,60?,61?/m0/s1.
What are the key properties of (11bS)-3-[(4S,6R)-4-(2-cyclohexa-1,3-dien-1-yl-5-methylcyclohex-2-en-1-yl)-6-[4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-(5-methylcyclohex-3-en-1-yl)-1,2-dihydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]-7-(cyclohexen-1-yl)-5a-methyl-6,6a,8,9,11b,12b-hexahydro-1H-[1]benzothiolo[2,3-b]carbazole?
(11bS)-3-[(4S,6R)-4-(2-cyclohexa-1,3-dien-1-yl-5-methylcyclohex-2-en-1-yl)-6-[4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-(5-methylcyclohex-3-en-1-yl)-1,2-dihydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]-7-(cyclohexen-1-yl)-5a-methyl-6,6a,8,9,11b,12b-hexahydro-1H-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 895.36 g/mol, XLogP of 14.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11bS)-3-[(4S,6R)-4-(2-cyclohexa-1,3-dien-1-yl-5-methylcyclohex-2-en-1-yl)-6-[4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-(5-methylcyclohex-3-en-1-yl)-1,2-dihydro-1,3,5-triazin-2-yl]cyclohex-2-en-1-yl]-7-(cyclohexen-1-yl)-5a-methyl-6,6a,8,9,11b,12b-hexahydro-1H-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 176527012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).