[(3R,13R,15S)-3-(2,3-dioxopropylsulfanyl)-15,22-dihydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate

C30H34N2O10S — CID 89029878

IUPAC[(3R,13R,15S)-3-(2,3-dioxopropylsulfanyl)-15,22-dihydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
SMILESCOc1c(C)cc2c(c1O)C1C3[C@H](SCC(=O)C=O)c4c(OC(C)=O)c(C)c5c(c4[C@H](CO)N3[C@@H](O)C(C2)N1C)OCO5
InChIInChI=1S/C30H34N2O10S/c1-12-6-15-7-17-30(38)32-18(9-34)20-21(26(42-14(3)35)13(2)27-28(20)41-11-40-27)29(43-10-16(36)8-33)23(32)22(31(17)4)19(15)24(37)25(12)39-5/h6,8,17-18,22-23,29-30,34,37-38H,7,9-11H2,1-5H3/t17?,18-,22?,23?,29+,30-/m0/s1
InChIKeyQKPCBKSMJLYIOV-SHKNNISOSA-N
MW614.67 g/mol
LogP1.86
Rot. Bonds7

About [(3R,13R,15S)-3-(2,3-dioxopropylsulfanyl)-15,22-dihydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate

[(3R,13R,15S)-3-(2,3-dioxopropylsulfanyl)-15,22-dihydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate (PubChem CID 89029878) has the molecular formula C30H34N2O10S and a molecular weight of 614.67 g/mol. Its IUPAC name is [(3R,13R,15S)-3-(2,3-dioxopropylsulfanyl)-15,22-dihydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate.

Molecular Properties

Compound Name[(3R,13R,15S)-3-(2,3-dioxopropylsulfanyl)-15,22-dihydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
PubChem CID89029878
Molecular FormulaC30H34N2O10S
Molecular Weight614.67 g/mol
Exact Mass614.19
IUPAC Name[(3R,13R,15S)-3-(2,3-dioxopropylsulfanyl)-15,22-dihydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
SMILESCOc1c(C)cc2c(c1O)C1C3[C@H](SCC(=O)C=O)c4c(OC(C)=O)c(C)c5c(c4[C@H](CO)N3[C@@H](O)C(C2)N1C)OCO5
InChIInChI=1S/C30H34N2O10S/c1-12-6-15-7-17-30(38)32-18(9-34)20-21(26(42-14(3)35)13(2)27-28(20)41-11-40-27)29(43-10-16(36)8-33)23(32)22(31(17)4)19(15)24(37)25(12)39-5/h6,8,17-18,22-23,29-30,34,37-38H,7,9-11H2,1-5H3/t17?,18-,22?,23?,29+,30-/m0/s1
InChIKeyQKPCBKSMJLYIOV-SHKNNISOSA-N
XLogP1.86
TPSA155.30 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(3R,13R,15S)-3-(2,3-dioxopropylsulfanyl)-15,22-dihydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,13R,15S)-3-(2,3-dioxopropylsulfanyl)-15,22-dihydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?
The IUPAC name of [(3R,13R,15S)-3-(2,3-dioxopropylsulfanyl)-15,22-dihydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate (CID 89029878) is [(3R,13R,15S)-3-(2,3-dioxopropylsulfanyl)-15,22-dihydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate.
What is the SMILES notation for [(3R,13R,15S)-3-(2,3-dioxopropylsulfanyl)-15,22-dihydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?
The canonical SMILES for [(3R,13R,15S)-3-(2,3-dioxopropylsulfanyl)-15,22-dihydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate is COc1c(C)cc2c(c1O)C1C3[C@H](SCC(=O)C=O)c4c(OC(C)=O)c(C)c5c(c4[C@H](CO)N3[C@@H](O)C(C2)N1C)OCO5.
What is the InChIKey of [(3R,13R,15S)-3-(2,3-dioxopropylsulfanyl)-15,22-dihydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?
The InChIKey is QKPCBKSMJLYIOV-SHKNNISOSA-N. The full InChI is InChI=1S/C30H34N2O10S/c1-12-6-15-7-17-30(38)32-18(9-34)20-21(26(42-14(3)35)13(2)27-28(20)41-11-40-27)29(43-10-16(36)8-33)23(32)22(31(17)4)19(15)24(37)25(12)39-5/h6,8,17-18,22-23,29-30,34,37-38H,7,9-11H2,1-5H3/t17?,18-,22?,23?,29+,30-/m0/s1.
What are the key properties of [(3R,13R,15S)-3-(2,3-dioxopropylsulfanyl)-15,22-dihydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?
[(3R,13R,15S)-3-(2,3-dioxopropylsulfanyl)-15,22-dihydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate has a molecular weight of 614.67 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,13R,15S)-3-(2,3-dioxopropylsulfanyl)-15,22-dihydroxy-13-(hydroxymethyl)-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate is sourced from PubChem (CID 89029878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).