(4bS)-3-[(3S,4bS)-9-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[(5R)-5-[(1S)-cyclohex-3-en-1-yl]-3-cyclohexylcyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole

C54H82N2 — CID 121307548

IUPAC(4bS)-3-[(3S,4bS)-9-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[(5R)-5-[(1S)-cyclohex-3-en-1-yl]-3-cyclohexylcyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
SMILESC1=CC[C@@H]([C@@H]2CC(C3CCCCC3)=CC(N3C4CCC([C@H]5CCC6C(C5)[C@@H]5CCCCC5N6C5C=C(C6=CCCCC6)CCC5)CC4[C@@H]4CCCCC43)C2)CC1
InChIInChI=1S/C54H82N2/c1-4-15-37(16-5-1)40-21-14-22-45(32-40)55-51-25-12-10-23-47(51)49-35-41(27-29-53(49)55)42-28-30-54-50(36-42)48-24-11-13-26-52(48)56(54)46-33-43(38-17-6-2-7-18-38)31-44(34-46)39-19-8-3-9-20-39/h2,6,15,32,34,38-39,41-43,45-54H,1,3-5,7-14,16-31,33,35-36H2/t38-,41+,42?,43-,45?,46?,47+,48+,49?,50?,51?,52?,53?,54?/m1/s1
InChIKeySFHUJLSFQRUNCE-UVOLAIAOSA-N
MW759.26 g/mol
LogP13.93
Rot. Bonds6

About (4bS)-3-[(3S,4bS)-9-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[(5R)-5-[(1S)-cyclohex-3-en-1-yl]-3-cyclohexylcyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole

(4bS)-3-[(3S,4bS)-9-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[(5R)-5-[(1S)-cyclohex-3-en-1-yl]-3-cyclohexylcyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (PubChem CID 121307548) has the molecular formula C54H82N2 and a molecular weight of 759.26 g/mol. Its IUPAC name is (4bS)-3-[(3S,4bS)-9-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[(5R)-5-[(1S)-cyclohex-3-en-1-yl]-3-cyclohexylcyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.

Molecular Properties

Compound Name(4bS)-3-[(3S,4bS)-9-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[(5R)-5-[(1S)-cyclohex-3-en-1-yl]-3-cyclohexylcyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
PubChem CID121307548
Molecular FormulaC54H82N2
Molecular Weight759.26 g/mol
Exact Mass758.65
IUPAC Name(4bS)-3-[(3S,4bS)-9-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[(5R)-5-[(1S)-cyclohex-3-en-1-yl]-3-cyclohexylcyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
SMILESC1=CC[C@@H]([C@@H]2CC(C3CCCCC3)=CC(N3C4CCC([C@H]5CCC6C(C5)[C@@H]5CCCCC5N6C5C=C(C6=CCCCC6)CCC5)CC4[C@@H]4CCCCC43)C2)CC1
InChIInChI=1S/C54H82N2/c1-4-15-37(16-5-1)40-21-14-22-45(32-40)55-51-25-12-10-23-47(51)49-35-41(27-29-53(49)55)42-28-30-54-50(36-42)48-24-11-13-26-52(48)56(54)46-33-43(38-17-6-2-7-18-38)31-44(34-46)39-19-8-3-9-20-39/h2,6,15,32,34,38-39,41-43,45-54H,1,3-5,7-14,16-31,33,35-36H2/t38-,41+,42?,43-,45?,46?,47+,48+,49?,50?,51?,52?,53?,54?/m1/s1
InChIKeySFHUJLSFQRUNCE-UVOLAIAOSA-N
XLogP13.93
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.26
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4bS)-3-[(3S,4bS)-9-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[(5R)-5-[(1S)-cyclohex-3-en-1-yl]-3-cyclohexylcyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4bS)-3-[(3S,4bS)-9-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[(5R)-5-[(1S)-cyclohex-3-en-1-yl]-3-cyclohexylcyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
The IUPAC name of (4bS)-3-[(3S,4bS)-9-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[(5R)-5-[(1S)-cyclohex-3-en-1-yl]-3-cyclohexylcyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (CID 121307548) is (4bS)-3-[(3S,4bS)-9-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[(5R)-5-[(1S)-cyclohex-3-en-1-yl]-3-cyclohexylcyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.
What is the SMILES notation for (4bS)-3-[(3S,4bS)-9-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[(5R)-5-[(1S)-cyclohex-3-en-1-yl]-3-cyclohexylcyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
The canonical SMILES for (4bS)-3-[(3S,4bS)-9-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[(5R)-5-[(1S)-cyclohex-3-en-1-yl]-3-cyclohexylcyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is C1=CC[C@@H]([C@@H]2CC(C3CCCCC3)=CC(N3C4CCC([C@H]5CCC6C(C5)[C@@H]5CCCCC5N6C5C=C(C6=CCCCC6)CCC5)CC4[C@@H]4CCCCC43)C2)CC1.
What is the InChIKey of (4bS)-3-[(3S,4bS)-9-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[(5R)-5-[(1S)-cyclohex-3-en-1-yl]-3-cyclohexylcyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
The InChIKey is SFHUJLSFQRUNCE-UVOLAIAOSA-N. The full InChI is InChI=1S/C54H82N2/c1-4-15-37(16-5-1)40-21-14-22-45(32-40)55-51-25-12-10-23-47(51)49-35-41(27-29-53(49)55)42-28-30-54-50(36-42)48-24-11-13-26-52(48)56(54)46-33-43(38-17-6-2-7-18-38)31-44(34-46)39-19-8-3-9-20-39/h2,6,15,32,34,38-39,41-43,45-54H,1,3-5,7-14,16-31,33,35-36H2/t38-,41+,42?,43-,45?,46?,47+,48+,49?,50?,51?,52?,53?,54?/m1/s1.
What are the key properties of (4bS)-3-[(3S,4bS)-9-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[(5R)-5-[(1S)-cyclohex-3-en-1-yl]-3-cyclohexylcyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
(4bS)-3-[(3S,4bS)-9-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[(5R)-5-[(1S)-cyclohex-3-en-1-yl]-3-cyclohexylcyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole has a molecular weight of 759.26 g/mol, XLogP of 13.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS)-3-[(3S,4bS)-9-[3-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-[(5R)-5-[(1S)-cyclohex-3-en-1-yl]-3-cyclohexylcyclohex-2-en-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is sourced from PubChem (CID 121307548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).