(3R,15E,21S,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-9-methoxy-25,39,41-trioxo-4,20-dioxa-1,6,24,26,38-pentazaheptacyclo[25.13.1.13,40.121,24.05,14.07,12.035,37]tritetraconta-5(14),6,8,10,12,15,33-heptaene-37-carboxamide

C41H52N6O9S — CID 70823097

About (3R,15E,21S,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-9-methoxy-25,39,41-trioxo-4,20-dioxa-1,6,24,26,38-pentazaheptacyclo[25.13.1.13,40.121,24.05,14.07,12.035,37]tritetraconta-5(14),6,8,10,12,15,33-heptaene-37-carboxamide

(3R,15E,21S,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-9-methoxy-25,39,41-trioxo-4,20-dioxa-1,6,24,26,38-pentazaheptacyclo[25.13.1.13,40.121,24.05,14.07,12.035,37]tritetraconta-5(14),6,8,10,12,15,33-heptaene-37-carboxamide (PubChem CID 70823097) has the molecular formula C41H52N6O9S and a molecular weight of 804.97 g/mol. Its IUPAC name is (3R,15E,21S,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-9-methoxy-25,39,41-trioxo-4,20-dioxa-1,6,24,26,38-pentazaheptacyclo[25.13.1.13,40.121,24.05,14.07,12.035,37]tritetraconta-5(14),6,8,10,12,15,33-heptaene-37-carboxamide.

Molecular Properties

• Compound Name: (3R,15E,21S,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-9-methoxy-25,39,41-trioxo-4,20-dioxa-1,6,24,26,38-pentazaheptacyclo[25.13.1.13,40.121,24.05,14.07,12.035,37]tritetraconta-5(14),6,8,10,12,15,33-heptaene-37-carboxamide
• PubChem CID: 70823097
• Molecular Formula: C41H52N6O9S
• Molecular Weight: 804.97 g/mol
• Exact Mass: 804.35
• IUPAC Name: (3R,15E,21S,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-9-methoxy-25,39,41-trioxo-4,20-dioxa-1,6,24,26,38-pentazaheptacyclo[25.13.1.13,40.121,24.05,14.07,12.035,37]tritetraconta-5(14),6,8,10,12,15,33-heptaene-37-carboxamide
• SMILES: COc1ccc2cc3c(nc2c1)O[C@@H]1C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)N4CC[C@@H](C4)OCCC/C=C/3)C(=O)N2C1
• InChI: InChI=1S/C41H52N6O9S/c1-54-29-14-13-26-20-27-10-6-5-9-19-55-30-17-18-46(24-30)40(51)43-33-12-8-4-2-3-7-11-28-23-41(28,39(50)45-57(52,53)32-15-16-32)44-36(48)35-22-31(25-47(35)38(33)49)56-37(27)42-34(26)21-29/h6-7,10-11,13-14,20-21,28,30-33,35H,2-5,8-9,12,15-19,22-25H2,1H3,(H,43,51)(H,44,48)(H,45,50)/b10-6+,11-7-/t28-,30+,31-,33+,35+,41-/m1/s1
• InChIKey: WTKFTDLDVKSPIE-FEGNHEIDSA-N
• XLogP: 3.57
• TPSA: 185.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	804.97
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,15E,21S,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-9-methoxy-25,39,41-trioxo-4,20-dioxa-1,6,24,26,38-pentazaheptacyclo[25.13.1.13,40.121,24.05,14.07,12.035,37]tritetraconta-5(14),6,8,10,12,15,33-heptaene-37-carboxamide?

The IUPAC name of (3R,15E,21S,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-9-methoxy-25,39,41-trioxo-4,20-dioxa-1,6,24,26,38-pentazaheptacyclo[25.13.1.13,40.121,24.05,14.07,12.035,37]tritetraconta-5(14),6,8,10,12,15,33-heptaene-37-carboxamide (CID 70823097) is (3R,15E,21S,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-9-methoxy-25,39,41-trioxo-4,20-dioxa-1,6,24,26,38-pentazaheptacyclo[25.13.1.13,40.121,24.05,14.07,12.035,37]tritetraconta-5(14),6,8,10,12,15,33-heptaene-37-carboxamide.

What is the SMILES notation for (3R,15E,21S,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-9-methoxy-25,39,41-trioxo-4,20-dioxa-1,6,24,26,38-pentazaheptacyclo[25.13.1.13,40.121,24.05,14.07,12.035,37]tritetraconta-5(14),6,8,10,12,15,33-heptaene-37-carboxamide?

The canonical SMILES for (3R,15E,21S,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-9-methoxy-25,39,41-trioxo-4,20-dioxa-1,6,24,26,38-pentazaheptacyclo[25.13.1.13,40.121,24.05,14.07,12.035,37]tritetraconta-5(14),6,8,10,12,15,33-heptaene-37-carboxamide is COc1ccc2cc3c(nc2c1)O[C@@H]1C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)N4CC[C@@H](C4)OCCC/C=C/3)C(=O)N2C1.

What is the InChIKey of (3R,15E,21S,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-9-methoxy-25,39,41-trioxo-4,20-dioxa-1,6,24,26,38-pentazaheptacyclo[25.13.1.13,40.121,24.05,14.07,12.035,37]tritetraconta-5(14),6,8,10,12,15,33-heptaene-37-carboxamide?

The InChIKey is WTKFTDLDVKSPIE-FEGNHEIDSA-N. The full InChI is InChI=1S/C41H52N6O9S/c1-54-29-14-13-26-20-27-10-6-5-9-19-55-30-17-18-46(24-30)40(51)43-33-12-8-4-2-3-7-11-28-23-41(28,39(50)45-57(52,53)32-15-16-32)44-36(48)35-22-31(25-47(35)38(33)49)56-37(27)42-34(26)21-29/h6-7,10-11,13-14,20-21,28,30-33,35H,2-5,8-9,12,15-19,22-25H2,1H3,(H,43,51)(H,44,48)(H,45,50)/b10-6+,11-7-/t28-,30+,31-,33+,35+,41-/m1/s1.

What are the key properties of (3R,15E,21S,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-9-methoxy-25,39,41-trioxo-4,20-dioxa-1,6,24,26,38-pentazaheptacyclo[25.13.1.13,40.121,24.05,14.07,12.035,37]tritetraconta-5(14),6,8,10,12,15,33-heptaene-37-carboxamide?

(3R,15E,21S,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-9-methoxy-25,39,41-trioxo-4,20-dioxa-1,6,24,26,38-pentazaheptacyclo[25.13.1.13,40.121,24.05,14.07,12.035,37]tritetraconta-5(14),6,8,10,12,15,33-heptaene-37-carboxamide has a molecular weight of 804.97 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,15E,21S,27S,33Z,35S,37R,40S)-N-cyclopropylsulfonyl-9-methoxy-25,39,41-trioxo-4,20-dioxa-1,6,24,26,38-pentazaheptacyclo[25.13.1.13,40.121,24.05,14.07,12.035,37]tritetraconta-5(14),6,8,10,12,15,33-heptaene-37-carboxamide is sourced from PubChem (CID 70823097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).