[(1S,2R,3R,13R,15R,16R)-15-cyano-3-ethylsulfanyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl N-[(2S)-pyrrolidine-2-carbonyl]carbamate

C34H41N5O8S — CID 173471976

IUPAC[(1S,2R,3R,13R,15R,16R)-15-cyano-3-ethylsulfanyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl N-[(2S)-pyrrolidine-2-carbonyl]carbamate
SMILESCCS[C@@H]1c2c(O)c(C)c3c(c2[C@H](COC(=O)NC(=O)[C@@H]2CCCN2)N2[C@@H]1[C@@H]1c4c(cc(C)c(OC)c4O)C[C@H]([C@@H]2C#N)N1C)OCO3
InChIInChI=1S/C34H41N5O8S/c1-6-48-32-24-23(31-30(46-14-47-31)16(3)27(24)40)21(13-45-34(43)37-33(42)18-8-7-9-36-18)39-20(12-35)19-11-17-10-15(2)29(44-5)28(41)22(17)25(26(32)39)38(19)4/h10,18-21,25-26,32,36,40-41H,6-9,11,13-14H2,1-5H3,(H,37,42,43)/t18-,19+,20-,21-,25-,26+,32+/m0/s1
InChIKeyPQQIMOLDNIHELO-VCIHNRPISA-N
MW679.80 g/mol
LogP3.48
Rot. Bonds6

About [(1S,2R,3R,13R,15R,16R)-15-cyano-3-ethylsulfanyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl N-[(2S)-pyrrolidine-2-carbonyl]carbamate

[(1S,2R,3R,13R,15R,16R)-15-cyano-3-ethylsulfanyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl N-[(2S)-pyrrolidine-2-carbonyl]carbamate (PubChem CID 173471976) has the molecular formula C34H41N5O8S and a molecular weight of 679.80 g/mol. Its IUPAC name is [(1S,2R,3R,13R,15R,16R)-15-cyano-3-ethylsulfanyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl N-[(2S)-pyrrolidine-2-carbonyl]carbamate.

Molecular Properties

Compound Name[(1S,2R,3R,13R,15R,16R)-15-cyano-3-ethylsulfanyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl N-[(2S)-pyrrolidine-2-carbonyl]carbamate
PubChem CID173471976
Molecular FormulaC34H41N5O8S
Molecular Weight679.80 g/mol
Exact Mass679.27
IUPAC Name[(1S,2R,3R,13R,15R,16R)-15-cyano-3-ethylsulfanyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl N-[(2S)-pyrrolidine-2-carbonyl]carbamate
SMILESCCS[C@@H]1c2c(O)c(C)c3c(c2[C@H](COC(=O)NC(=O)[C@@H]2CCCN2)N2[C@@H]1[C@@H]1c4c(cc(C)c(OC)c4O)C[C@H]([C@@H]2C#N)N1C)OCO3
InChIInChI=1S/C34H41N5O8S/c1-6-48-32-24-23(31-30(46-14-47-31)16(3)27(24)40)21(13-45-34(43)37-33(42)18-8-7-9-36-18)39-20(12-35)19-11-17-10-15(2)29(44-5)28(41)22(17)25(26(32)39)38(19)4/h10,18-21,25-26,32,36,40-41H,6-9,11,13-14H2,1-5H3,(H,37,42,43)/t18-,19+,20-,21-,25-,26+,32+/m0/s1
InChIKeyPQQIMOLDNIHELO-VCIHNRPISA-N
XLogP3.48
TPSA165.85 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.80
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze [(1S,2R,3R,13R,15R,16R)-15-cyano-3-ethylsulfanyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl N-[(2S)-pyrrolidine-2-carbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,13R,15R,16R)-15-cyano-3-ethylsulfanyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl N-[(2S)-pyrrolidine-2-carbonyl]carbamate?
The IUPAC name of [(1S,2R,3R,13R,15R,16R)-15-cyano-3-ethylsulfanyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl N-[(2S)-pyrrolidine-2-carbonyl]carbamate (CID 173471976) is [(1S,2R,3R,13R,15R,16R)-15-cyano-3-ethylsulfanyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl N-[(2S)-pyrrolidine-2-carbonyl]carbamate.
What is the SMILES notation for [(1S,2R,3R,13R,15R,16R)-15-cyano-3-ethylsulfanyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl N-[(2S)-pyrrolidine-2-carbonyl]carbamate?
The canonical SMILES for [(1S,2R,3R,13R,15R,16R)-15-cyano-3-ethylsulfanyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl N-[(2S)-pyrrolidine-2-carbonyl]carbamate is CCS[C@@H]1c2c(O)c(C)c3c(c2[C@H](COC(=O)NC(=O)[C@@H]2CCCN2)N2[C@@H]1[C@@H]1c4c(cc(C)c(OC)c4O)C[C@H]([C@@H]2C#N)N1C)OCO3.
What is the InChIKey of [(1S,2R,3R,13R,15R,16R)-15-cyano-3-ethylsulfanyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl N-[(2S)-pyrrolidine-2-carbonyl]carbamate?
The InChIKey is PQQIMOLDNIHELO-VCIHNRPISA-N. The full InChI is InChI=1S/C34H41N5O8S/c1-6-48-32-24-23(31-30(46-14-47-31)16(3)27(24)40)21(13-45-34(43)37-33(42)18-8-7-9-36-18)39-20(12-35)19-11-17-10-15(2)29(44-5)28(41)22(17)25(26(32)39)38(19)4/h10,18-21,25-26,32,36,40-41H,6-9,11,13-14H2,1-5H3,(H,37,42,43)/t18-,19+,20-,21-,25-,26+,32+/m0/s1.
What are the key properties of [(1S,2R,3R,13R,15R,16R)-15-cyano-3-ethylsulfanyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl N-[(2S)-pyrrolidine-2-carbonyl]carbamate?
[(1S,2R,3R,13R,15R,16R)-15-cyano-3-ethylsulfanyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl N-[(2S)-pyrrolidine-2-carbonyl]carbamate has a molecular weight of 679.80 g/mol, XLogP of 3.48, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,13R,15R,16R)-15-cyano-3-ethylsulfanyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl N-[(2S)-pyrrolidine-2-carbonyl]carbamate is sourced from PubChem (CID 173471976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).