(19R,22R,23S,24E,31S)-31-carbamoyl-10-chloro-23,31-dihydroxy-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinate

C31H39ClN3O6S- — CID 139477444

IUPAC(19R,22R,23S,24E,31S)-31-carbamoyl-10-chloro-23,31-dihydroxy-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinate
SMILESNC(=O)[C@@]1(O)CN(S(=O)[O-])CCC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32
InChIInChI=1S/C31H40ClN3O6S/c32-25-11-8-23-19-41-29-13-10-24-17-27(29)34(14-5-3-6-21(23)16-25)18-22-9-12-26(22)28(36)7-2-1-4-15-35(42(39)40)20-31(24,38)30(33)37/h2,7-8,10-11,13,16-17,22,26,28,36,38H,1,3-6,9,12,14-15,18-20H2,(H2,33,37)(H,39,40)/p-1/b7-2-/t22-,26+,28-,31+/m0/s1
InChIKeyADPUJRRVPXDWJE-YSTZAGBZSA-M
MW617.19 g/mol
LogP3.57
Rot. Bonds2

About (19R,22R,23S,24E,31S)-31-carbamoyl-10-chloro-23,31-dihydroxy-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinate

(19R,22R,23S,24E,31S)-31-carbamoyl-10-chloro-23,31-dihydroxy-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinate (PubChem CID 139477444) has the molecular formula C31H39ClN3O6S- and a molecular weight of 617.19 g/mol. Its IUPAC name is (19R,22R,23S,24E,31S)-31-carbamoyl-10-chloro-23,31-dihydroxy-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinate.

Molecular Properties

Compound Name(19R,22R,23S,24E,31S)-31-carbamoyl-10-chloro-23,31-dihydroxy-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinate
PubChem CID139477444
Molecular FormulaC31H39ClN3O6S-
Molecular Weight617.19 g/mol
Exact Mass616.23
IUPAC Name(19R,22R,23S,24E,31S)-31-carbamoyl-10-chloro-23,31-dihydroxy-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinate
SMILESNC(=O)[C@@]1(O)CN(S(=O)[O-])CCC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32
InChIInChI=1S/C31H40ClN3O6S/c32-25-11-8-23-19-41-29-13-10-24-17-27(29)34(14-5-3-6-21(23)16-25)18-22-9-12-26(22)28(36)7-2-1-4-15-35(42(39)40)20-31(24,38)30(33)37/h2,7-8,10-11,13,16-17,22,26,28,36,38H,1,3-6,9,12,14-15,18-20H2,(H2,33,37)(H,39,40)/p-1/b7-2-/t22-,26+,28-,31+/m0/s1
InChIKeyADPUJRRVPXDWJE-YSTZAGBZSA-M
XLogP3.57
TPSA139.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.19
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (19R,22R,23S,24E,31S)-31-carbamoyl-10-chloro-23,31-dihydroxy-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinate with MolForge

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Related Compounds

(22R,23S,24E,31R)-31-carbamoyl-10-chloro-23,31-dihydroxy-19-methyl-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinic acid
CID 153341409
methyl (19R,22R,23S,24E,31S)-10-chloro-23,31-dihydroxy-5-oxa-17-azapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate
CID 167297067
methyl (19R,22R,23S,24E,31S)-10-chloro-23,31-dihydroxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate
CID 139477373
2-[(19R,22R,23S,24E,28S)-10-chloro-23-hydroxy-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-28-yl]acetic acid
CID 166674869
methyl (19R,22R,23S,24E,27R,31R)-10-chloro-23,31-dihydroxy-27,28-dimethyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate
CID 139477820
methyl (19R,22R,23S,24E,27S,31S)-10-chloro-23,31-dihydroxy-27,28-dimethyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylate
CID 153341316
(19R,22R,23S,24E)-10-chloro-23-hydroxy-28-methyl-29-oxo-5-oxa-17,28-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-31-carboxylic acid
CID 139476852
(19R,22R,23S,24E,27R)-10-chloro-27-ethyl-23-hydroxy-28,28-dioxo-5-oxa-28λ6-thia-17,29-diazapentacyclo[15.13.2.04,32.07,12.019,22]dotriaconta-1(31),2,4(32),7(12),8,10,24-heptaen-30-one
CID 166674752
2-[(19R,22R,23S,24Z,28S)-10-chloro-23-hydroxy-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-28-yl]acetonitrile
CID 166674273
(19R,22R,23S,24E,27R,28S)-10-chloro-28-cyclobutyl-23-hydroxy-27-methyl-29,29-dioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one
CID 126732578
(19R,22R,24E)-10-chloro-23-hydroxy-28-(oxetan-3-ylmethyl)-29,29-dioxo-5-oxa-29λ6-thia-17,28,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one
CID 166674131
(24E)-10-chloro-23-hydroxy-29,29-dioxo-28-(oxolan-2-ylmethyl)-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-31-one
CID 166673653

Frequently Asked Questions

What is the IUPAC name of (19R,22R,23S,24E,31S)-31-carbamoyl-10-chloro-23,31-dihydroxy-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinate?
The IUPAC name of (19R,22R,23S,24E,31S)-31-carbamoyl-10-chloro-23,31-dihydroxy-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinate (CID 139477444) is (19R,22R,23S,24E,31S)-31-carbamoyl-10-chloro-23,31-dihydroxy-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinate.
What is the SMILES notation for (19R,22R,23S,24E,31S)-31-carbamoyl-10-chloro-23,31-dihydroxy-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinate?
The canonical SMILES for (19R,22R,23S,24E,31S)-31-carbamoyl-10-chloro-23,31-dihydroxy-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinate is NC(=O)[C@@]1(O)CN(S(=O)[O-])CCC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32.
What is the InChIKey of (19R,22R,23S,24E,31S)-31-carbamoyl-10-chloro-23,31-dihydroxy-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinate?
The InChIKey is ADPUJRRVPXDWJE-YSTZAGBZSA-M. The full InChI is InChI=1S/C31H40ClN3O6S/c32-25-11-8-23-19-41-29-13-10-24-17-27(29)34(14-5-3-6-21(23)16-25)18-22-9-12-26(22)28(36)7-2-1-4-15-35(42(39)40)20-31(24,38)30(33)37/h2,7-8,10-11,13,16-17,22,26,28,36,38H,1,3-6,9,12,14-15,18-20H2,(H2,33,37)(H,39,40)/p-1/b7-2-/t22-,26+,28-,31+/m0/s1.
What are the key properties of (19R,22R,23S,24E,31S)-31-carbamoyl-10-chloro-23,31-dihydroxy-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinate?
(19R,22R,23S,24E,31S)-31-carbamoyl-10-chloro-23,31-dihydroxy-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinate has a molecular weight of 617.19 g/mol, XLogP of 3.57, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (19R,22R,23S,24E,31S)-31-carbamoyl-10-chloro-23,31-dihydroxy-5-oxa-17,29-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaene-29-sulfinate is sourced from PubChem (CID 139477444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).