(9R,11R)-20-cyclohexyl-11-[(1S,5R)-7-(3-cyclohexylpropyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-5-methoxy-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide

C48H66N4O5S — CID 86578922

About (9R,11R)-20-cyclohexyl-11-[(1S,5R)-7-(3-cyclohexylpropyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-5-methoxy-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide

(9R,11R)-20-cyclohexyl-11-[(1S,5R)-7-(3-cyclohexylpropyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-5-methoxy-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide (PubChem CID 86578922) has the molecular formula C48H66N4O5S and a molecular weight of 811.15 g/mol. Its IUPAC name is (9R,11R)-20-cyclohexyl-11-[(1S,5R)-7-(3-cyclohexylpropyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-5-methoxy-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide.

Molecular Properties

• Compound Name: (9R,11R)-20-cyclohexyl-11-[(1S,5R)-7-(3-cyclohexylpropyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-5-methoxy-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide
• PubChem CID: 86578922
• Molecular Formula: C48H66N4O5S
• Molecular Weight: 811.15 g/mol
• Exact Mass: 810.48
• IUPAC Name: (9R,11R)-20-cyclohexyl-11-[(1S,5R)-7-(3-cyclohexylpropyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-5-methoxy-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide
• SMILES: COc1ccc2c(c1)C[C@@H]1C[C@]1(C(=O)N1C[C@@H]3CC[C@@H](CN(CCCC4CCCCC4)C3)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
• InChI: InChI=1S/C48H66N4O5S/c1-32(2)58(55,56)49-46(53)37-18-20-42-43(25-37)52-31-48(26-39(48)23-38-24-40(57-3)19-21-41(38)45(52)44(42)36-14-8-5-9-15-36)47(54)51-29-34-16-17-35(30-51)28-50(27-34)22-10-13-33-11-6-4-7-12-33/h18-21,24-25,32-36,39H,4-17,22-23,26-31H2,1-3H3,(H,49,53)/t34-,35+,39-,48+/m1/s1
• InChIKey: ASCBTLOLBUAXRA-FCLVGIOWSA-N
• XLogP: 8.93
• TPSA: 100.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.15
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9R,11R)-20-cyclohexyl-11-[(1S,5R)-7-(3-cyclohexylpropyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-5-methoxy-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide?

The IUPAC name of (9R,11R)-20-cyclohexyl-11-[(1S,5R)-7-(3-cyclohexylpropyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-5-methoxy-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide (CID 86578922) is (9R,11R)-20-cyclohexyl-11-[(1S,5R)-7-(3-cyclohexylpropyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-5-methoxy-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide.

What is the SMILES notation for (9R,11R)-20-cyclohexyl-11-[(1S,5R)-7-(3-cyclohexylpropyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-5-methoxy-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide?

The canonical SMILES for (9R,11R)-20-cyclohexyl-11-[(1S,5R)-7-(3-cyclohexylpropyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-5-methoxy-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide is COc1ccc2c(c1)C[C@@H]1C[C@]1(C(=O)N1C[C@@H]3CC[C@@H](CN(CCCC4CCCCC4)C3)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.

What is the InChIKey of (9R,11R)-20-cyclohexyl-11-[(1S,5R)-7-(3-cyclohexylpropyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-5-methoxy-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide?

The InChIKey is ASCBTLOLBUAXRA-FCLVGIOWSA-N. The full InChI is InChI=1S/C48H66N4O5S/c1-32(2)58(55,56)49-46(53)37-18-20-42-43(25-37)52-31-48(26-39(48)23-38-24-40(57-3)19-21-41(38)45(52)44(42)36-14-8-5-9-15-36)47(54)51-29-34-16-17-35(30-51)28-50(27-34)22-10-13-33-11-6-4-7-12-33/h18-21,24-25,32-36,39H,4-17,22-23,26-31H2,1-3H3,(H,49,53)/t34-,35+,39-,48+/m1/s1.

What are the key properties of (9R,11R)-20-cyclohexyl-11-[(1S,5R)-7-(3-cyclohexylpropyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-5-methoxy-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide?

(9R,11R)-20-cyclohexyl-11-[(1S,5R)-7-(3-cyclohexylpropyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-5-methoxy-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide has a molecular weight of 811.15 g/mol, XLogP of 8.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,11R)-20-cyclohexyl-11-[(1S,5R)-7-(3-cyclohexylpropyl)-3,7-diazabicyclo[3.3.2]decane-3-carbonyl]-5-methoxy-N-propan-2-ylsulfonyl-13-azapentacyclo[11.7.0.02,7.09,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxamide is sourced from PubChem (CID 86578922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).