(3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-24,24-dimethyl-7,21,37-trioxo-33-phenyl-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide

C45H53N5O9S — CID 59571227

IUPAC(3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-24,24-dimethyl-7,21,37-trioxo-33-phenyl-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide
SMILESCOc1cc2nc(-c3ccccc3)cc3c2cc1/C=C\CC(C)(C)COC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@H](CN2C1=O)O3
InChIInChI=1S/C45H53N5O9S/c1-44(2)20-12-15-29-21-33-36(24-38(29)57-3)46-35(28-13-8-7-9-14-28)23-39(33)59-31-22-37-40(51)48-45(42(53)49-60(55,56)32-18-19-32)25-30(45)16-10-5-4-6-11-17-34(41(52)50(37)26-31)47-43(54)58-27-44/h7-10,12-16,21,23-24,30-32,34,37H,4-6,11,17-20,22,25-27H2,1-3H3,(H,47,54)(H,48,51)(H,49,53)/b15-12-,16-10-/t30-,31-,34+,37+,45-/m1/s1
InChIKeyCISDWVKMRZAQFM-ITHCFKITSA-N
MW840.01 g/mol
LogP5.80
Rot. Bonds5

About (3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-24,24-dimethyl-7,21,37-trioxo-33-phenyl-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide

(3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-24,24-dimethyl-7,21,37-trioxo-33-phenyl-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide (PubChem CID 59571227) has the molecular formula C45H53N5O9S and a molecular weight of 840.01 g/mol. Its IUPAC name is (3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-24,24-dimethyl-7,21,37-trioxo-33-phenyl-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide.

Molecular Properties

Compound Name(3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-24,24-dimethyl-7,21,37-trioxo-33-phenyl-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide
PubChem CID59571227
Molecular FormulaC45H53N5O9S
Molecular Weight840.01 g/mol
Exact Mass839.36
IUPAC Name(3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-24,24-dimethyl-7,21,37-trioxo-33-phenyl-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide
SMILESCOc1cc2nc(-c3ccccc3)cc3c2cc1/C=C\CC(C)(C)COC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@H](CN2C1=O)O3
InChIInChI=1S/C45H53N5O9S/c1-44(2)20-12-15-29-21-33-36(24-38(29)57-3)46-35(28-13-8-7-9-14-28)23-39(33)59-31-22-37-40(51)48-45(42(53)49-60(55,56)32-18-19-32)25-30(45)16-10-5-4-6-11-17-34(41(52)50(37)26-31)47-43(54)58-27-44/h7-10,12-16,21,23-24,30-32,34,37H,4-6,11,17-20,22,25-27H2,1-3H3,(H,47,54)(H,48,51)(H,49,53)/b15-12-,16-10-/t30-,31-,34+,37+,45-/m1/s1
InChIKeyCISDWVKMRZAQFM-ITHCFKITSA-N
XLogP5.80
TPSA182.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.01
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-24,24-dimethyl-7,21,37-trioxo-33-phenyl-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-24,24-dimethyl-7,21,37-trioxo-33-phenyl-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide?
The IUPAC name of (3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-24,24-dimethyl-7,21,37-trioxo-33-phenyl-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide (CID 59571227) is (3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-24,24-dimethyl-7,21,37-trioxo-33-phenyl-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide.
What is the SMILES notation for (3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-24,24-dimethyl-7,21,37-trioxo-33-phenyl-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide?
The canonical SMILES for (3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-24,24-dimethyl-7,21,37-trioxo-33-phenyl-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide is COc1cc2nc(-c3ccccc3)cc3c2cc1/C=C\CC(C)(C)COC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@H](CN2C1=O)O3.
What is the InChIKey of (3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-24,24-dimethyl-7,21,37-trioxo-33-phenyl-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide?
The InChIKey is CISDWVKMRZAQFM-ITHCFKITSA-N. The full InChI is InChI=1S/C45H53N5O9S/c1-44(2)20-12-15-29-21-33-36(24-38(29)57-3)46-35(28-13-8-7-9-14-28)23-39(33)59-31-22-37-40(51)48-45(42(53)49-60(55,56)32-18-19-32)25-30(45)16-10-5-4-6-11-17-34(41(52)50(37)26-31)47-43(54)58-27-44/h7-10,12-16,21,23-24,30-32,34,37H,4-6,11,17-20,22,25-27H2,1-3H3,(H,47,54)(H,48,51)(H,49,53)/b15-12-,16-10-/t30-,31-,34+,37+,45-/m1/s1.
What are the key properties of (3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-24,24-dimethyl-7,21,37-trioxo-33-phenyl-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide?
(3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-24,24-dimethyl-7,21,37-trioxo-33-phenyl-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide has a molecular weight of 840.01 g/mol, XLogP of 5.80, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-24,24-dimethyl-7,21,37-trioxo-33-phenyl-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide is sourced from PubChem (CID 59571227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).