(3R,6S)-4-[(3R,4bR)-9-[(1R)-4-[(1R,4S)-4-methylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a,4b,5,6,7-octahydrocarbazol-3-yl]-3,6-dihexyl-N-[(4R,5Z)-7-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]hepta-1,5-dien-4-yl]-N-[(3Z,5E)-5-[(4S)-4-propylcyclohexen-1-yl]hepta-1,3,5-trien-2-yl]cyclohexen-1-amine

C73H106N2 — CID 121360248

IUPAC(3R,6S)-4-[(3R,4bR)-9-[(1R)-4-[(1R,4S)-4-methylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a,4b,5,6,7-octahydrocarbazol-3-yl]-3,6-dihexyl-N-[(4R,5Z)-7-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]hepta-1,5-dien-4-yl]-N-[(3Z,5E)-5-[(4S)-4-propylcyclohexen-1-yl]hepta-1,3,5-trien-2-yl]cyclohexen-1-amine
SMILESC=CC[C@H](/C=C\C[C@H]1C=CC(C)=CC1)N(C(=C)/C=C\C(=C/C)C1=CC[C@@H](CCC)CC1)C1=C[C@H](CCCCCC)C([C@@H]2CC=C3C(C2)[C@H]2CCCC=C2N3[C@H]2C=CC([C@H]3C=C[C@@H](C)CC3)=CC2)C[C@@H]1CCCCCC
InChIInChI=1S/C73H106N2/c1-9-14-16-18-26-63-53-73(74(66(24-12-4)28-22-25-58-36-31-54(6)32-37-58)56(8)35-42-59(13-5)60-43-38-57(23-11-3)39-44-60)65(27-19-17-15-10-2)52-69(63)64-47-50-72-70(51-64)68-29-20-21-30-71(68)75(72)67-48-45-62(46-49-67)61-40-33-55(7)34-41-61/h12-13,22,28,30-33,35-36,40,42-43,45-46,48,50,53,55,57-58,61,63-70H,4,8-11,14-21,23-27,29,34,37-39,41,44,47,49,51-52H2,1-3,5-7H3/b28-22-,42-35-,59-13-/t55-,57-,58+,61+,63+,64-,65+,66-,67+,68-,69?,70?/m1/s1
InChIKeyYOCVHBLDTRRFDY-FATDLDIRSA-N
MW1011.66 g/mol
LogP21.09
Rot. Bonds26

About (3R,6S)-4-[(3R,4bR)-9-[(1R)-4-[(1R,4S)-4-methylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a,4b,5,6,7-octahydrocarbazol-3-yl]-3,6-dihexyl-N-[(4R,5Z)-7-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]hepta-1,5-dien-4-yl]-N-[(3Z,5E)-5-[(4S)-4-propylcyclohexen-1-yl]hepta-1,3,5-trien-2-yl]cyclohexen-1-amine

(3R,6S)-4-[(3R,4bR)-9-[(1R)-4-[(1R,4S)-4-methylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a,4b,5,6,7-octahydrocarbazol-3-yl]-3,6-dihexyl-N-[(4R,5Z)-7-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]hepta-1,5-dien-4-yl]-N-[(3Z,5E)-5-[(4S)-4-propylcyclohexen-1-yl]hepta-1,3,5-trien-2-yl]cyclohexen-1-amine (PubChem CID 121360248) has the molecular formula C73H106N2 and a molecular weight of 1011.66 g/mol. Its IUPAC name is (3R,6S)-4-[(3R,4bR)-9-[(1R)-4-[(1R,4S)-4-methylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a,4b,5,6,7-octahydrocarbazol-3-yl]-3,6-dihexyl-N-[(4R,5Z)-7-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]hepta-1,5-dien-4-yl]-N-[(3Z,5E)-5-[(4S)-4-propylcyclohexen-1-yl]hepta-1,3,5-trien-2-yl]cyclohexen-1-amine.

Molecular Properties

Compound Name(3R,6S)-4-[(3R,4bR)-9-[(1R)-4-[(1R,4S)-4-methylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a,4b,5,6,7-octahydrocarbazol-3-yl]-3,6-dihexyl-N-[(4R,5Z)-7-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]hepta-1,5-dien-4-yl]-N-[(3Z,5E)-5-[(4S)-4-propylcyclohexen-1-yl]hepta-1,3,5-trien-2-yl]cyclohexen-1-amine
PubChem CID121360248
Molecular FormulaC73H106N2
Molecular Weight1011.66 g/mol
Exact Mass1010.84
IUPAC Name(3R,6S)-4-[(3R,4bR)-9-[(1R)-4-[(1R,4S)-4-methylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a,4b,5,6,7-octahydrocarbazol-3-yl]-3,6-dihexyl-N-[(4R,5Z)-7-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]hepta-1,5-dien-4-yl]-N-[(3Z,5E)-5-[(4S)-4-propylcyclohexen-1-yl]hepta-1,3,5-trien-2-yl]cyclohexen-1-amine
SMILESC=CC[C@H](/C=C\C[C@H]1C=CC(C)=CC1)N(C(=C)/C=C\C(=C/C)C1=CC[C@@H](CCC)CC1)C1=C[C@H](CCCCCC)C([C@@H]2CC=C3C(C2)[C@H]2CCCC=C2N3[C@H]2C=CC([C@H]3C=C[C@@H](C)CC3)=CC2)C[C@@H]1CCCCCC
InChIInChI=1S/C73H106N2/c1-9-14-16-18-26-63-53-73(74(66(24-12-4)28-22-25-58-36-31-54(6)32-37-58)56(8)35-42-59(13-5)60-43-38-57(23-11-3)39-44-60)65(27-19-17-15-10-2)52-69(63)64-47-50-72-70(51-64)68-29-20-21-30-71(68)75(72)67-48-45-62(46-49-67)61-40-33-55(7)34-41-61/h12-13,22,28,30-33,35-36,40,42-43,45-46,48,50,53,55,57-58,61,63-70H,4,8-11,14-21,23-27,29,34,37-39,41,44,47,49,51-52H2,1-3,5-7H3/b28-22-,42-35-,59-13-/t55-,57-,58+,61+,63+,64-,65+,66-,67+,68-,69?,70?/m1/s1
InChIKeyYOCVHBLDTRRFDY-FATDLDIRSA-N
XLogP21.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.66
LogP ≤ 521.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,6S)-4-[(3R,4bR)-9-[(1R)-4-[(1R,4S)-4-methylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a,4b,5,6,7-octahydrocarbazol-3-yl]-3,6-dihexyl-N-[(4R,5Z)-7-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]hepta-1,5-dien-4-yl]-N-[(3Z,5E)-5-[(4S)-4-propylcyclohexen-1-yl]hepta-1,3,5-trien-2-yl]cyclohexen-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-4-[(3R,4bR)-9-[(1R)-4-[(1R,4S)-4-methylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a,4b,5,6,7-octahydrocarbazol-3-yl]-3,6-dihexyl-N-[(4R,5Z)-7-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]hepta-1,5-dien-4-yl]-N-[(3Z,5E)-5-[(4S)-4-propylcyclohexen-1-yl]hepta-1,3,5-trien-2-yl]cyclohexen-1-amine?
The IUPAC name of (3R,6S)-4-[(3R,4bR)-9-[(1R)-4-[(1R,4S)-4-methylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a,4b,5,6,7-octahydrocarbazol-3-yl]-3,6-dihexyl-N-[(4R,5Z)-7-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]hepta-1,5-dien-4-yl]-N-[(3Z,5E)-5-[(4S)-4-propylcyclohexen-1-yl]hepta-1,3,5-trien-2-yl]cyclohexen-1-amine (CID 121360248) is (3R,6S)-4-[(3R,4bR)-9-[(1R)-4-[(1R,4S)-4-methylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a,4b,5,6,7-octahydrocarbazol-3-yl]-3,6-dihexyl-N-[(4R,5Z)-7-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]hepta-1,5-dien-4-yl]-N-[(3Z,5E)-5-[(4S)-4-propylcyclohexen-1-yl]hepta-1,3,5-trien-2-yl]cyclohexen-1-amine.
What is the SMILES notation for (3R,6S)-4-[(3R,4bR)-9-[(1R)-4-[(1R,4S)-4-methylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a,4b,5,6,7-octahydrocarbazol-3-yl]-3,6-dihexyl-N-[(4R,5Z)-7-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]hepta-1,5-dien-4-yl]-N-[(3Z,5E)-5-[(4S)-4-propylcyclohexen-1-yl]hepta-1,3,5-trien-2-yl]cyclohexen-1-amine?
The canonical SMILES for (3R,6S)-4-[(3R,4bR)-9-[(1R)-4-[(1R,4S)-4-methylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a,4b,5,6,7-octahydrocarbazol-3-yl]-3,6-dihexyl-N-[(4R,5Z)-7-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]hepta-1,5-dien-4-yl]-N-[(3Z,5E)-5-[(4S)-4-propylcyclohexen-1-yl]hepta-1,3,5-trien-2-yl]cyclohexen-1-amine is C=CC[C@H](/C=C\C[C@H]1C=CC(C)=CC1)N(C(=C)/C=C\C(=C/C)C1=CC[C@@H](CCC)CC1)C1=C[C@H](CCCCCC)C([C@@H]2CC=C3C(C2)[C@H]2CCCC=C2N3[C@H]2C=CC([C@H]3C=C[C@@H](C)CC3)=CC2)C[C@@H]1CCCCCC.
What is the InChIKey of (3R,6S)-4-[(3R,4bR)-9-[(1R)-4-[(1R,4S)-4-methylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a,4b,5,6,7-octahydrocarbazol-3-yl]-3,6-dihexyl-N-[(4R,5Z)-7-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]hepta-1,5-dien-4-yl]-N-[(3Z,5E)-5-[(4S)-4-propylcyclohexen-1-yl]hepta-1,3,5-trien-2-yl]cyclohexen-1-amine?
The InChIKey is YOCVHBLDTRRFDY-FATDLDIRSA-N. The full InChI is InChI=1S/C73H106N2/c1-9-14-16-18-26-63-53-73(74(66(24-12-4)28-22-25-58-36-31-54(6)32-37-58)56(8)35-42-59(13-5)60-43-38-57(23-11-3)39-44-60)65(27-19-17-15-10-2)52-69(63)64-47-50-72-70(51-64)68-29-20-21-30-71(68)75(72)67-48-45-62(46-49-67)61-40-33-55(7)34-41-61/h12-13,22,28,30-33,35-36,40,42-43,45-46,48,50,53,55,57-58,61,63-70H,4,8-11,14-21,23-27,29,34,37-39,41,44,47,49,51-52H2,1-3,5-7H3/b28-22-,42-35-,59-13-/t55-,57-,58+,61+,63+,64-,65+,66-,67+,68-,69?,70?/m1/s1.
What are the key properties of (3R,6S)-4-[(3R,4bR)-9-[(1R)-4-[(1R,4S)-4-methylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a,4b,5,6,7-octahydrocarbazol-3-yl]-3,6-dihexyl-N-[(4R,5Z)-7-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]hepta-1,5-dien-4-yl]-N-[(3Z,5E)-5-[(4S)-4-propylcyclohexen-1-yl]hepta-1,3,5-trien-2-yl]cyclohexen-1-amine?
(3R,6S)-4-[(3R,4bR)-9-[(1R)-4-[(1R,4S)-4-methylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a,4b,5,6,7-octahydrocarbazol-3-yl]-3,6-dihexyl-N-[(4R,5Z)-7-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]hepta-1,5-dien-4-yl]-N-[(3Z,5E)-5-[(4S)-4-propylcyclohexen-1-yl]hepta-1,3,5-trien-2-yl]cyclohexen-1-amine has a molecular weight of 1011.66 g/mol, XLogP of 21.09, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-4-[(3R,4bR)-9-[(1R)-4-[(1R,4S)-4-methylcyclohex-2-en-1-yl]cyclohexa-2,4-dien-1-yl]-2,3,4,4a,4b,5,6,7-octahydrocarbazol-3-yl]-3,6-dihexyl-N-[(4R,5Z)-7-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]hepta-1,5-dien-4-yl]-N-[(3Z,5E)-5-[(4S)-4-propylcyclohexen-1-yl]hepta-1,3,5-trien-2-yl]cyclohexen-1-amine is sourced from PubChem (CID 121360248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).