[(1R,13R,15S,16R)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]methyl]-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

C39H46N4O9 — CID 89243169

IUPAC[(1R,13R,15S,16R)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]methyl]-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)[C@@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)[C@H](C)NC(=O)CCc4ccccc4)N3[C@@H](O)[C@@H](C2)N1C)OCO5
InChIInChI=1S/C39H46N4O9/c1-19-14-24-15-27-39(48)43-26(32(42(27)5)30(24)33(46)34(19)49-6)16-25-31(37-36(50-18-51-37)20(2)35(25)52-22(4)44)28(43)17-40-38(47)21(3)41-29(45)13-12-23-10-8-7-9-11-23/h7-11,14,21,26-28,32,39,46,48H,12-13,15-18H2,1-6H3,(H,40,47)(H,41,45)/t21-,26?,27+,28-,32-,39-/m0/s1
InChIKeyYASFAZIFAWMQQO-IOIPYSEWSA-N
MW714.82 g/mol
LogP3.12
Rot. Bonds9

About [(1R,13R,15S,16R)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]methyl]-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

[(1R,13R,15S,16R)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]methyl]-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 89243169) has the molecular formula C39H46N4O9 and a molecular weight of 714.82 g/mol. Its IUPAC name is [(1R,13R,15S,16R)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]methyl]-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[(1R,13R,15S,16R)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]methyl]-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 CID89243169
Molecular FormulaC39H46N4O9
Molecular Weight714.82 g/mol
Exact Mass714.33
IUPAC Name[(1R,13R,15S,16R)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]methyl]-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)[C@@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)[C@H](C)NC(=O)CCc4ccccc4)N3[C@@H](O)[C@@H](C2)N1C)OCO5
InChIInChI=1S/C39H46N4O9/c1-19-14-24-15-27-39(48)43-26(32(42(27)5)30(24)33(46)34(19)49-6)16-25-31(37-36(50-18-51-37)20(2)35(25)52-22(4)44)28(43)17-40-38(47)21(3)41-29(45)13-12-23-10-8-7-9-11-23/h7-11,14,21,26-28,32,39,46,48H,12-13,15-18H2,1-6H3,(H,40,47)(H,41,45)/t21-,26?,27+,28-,32-,39-/m0/s1
InChIKeyYASFAZIFAWMQQO-IOIPYSEWSA-N
XLogP3.12
TPSA159.13 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.82
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,13R,15S,16R)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]methyl]-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 [(1R,13R,15S,16R)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]methyl]-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 [(1R,13R,15S,16R)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]methyl]-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 89243169) is [(1R,13R,15S,16R)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]methyl]-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 [(1R,13R,15S,16R)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]methyl]-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 [(1R,13R,15S,16R)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]methyl]-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)[C@@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)[C@H](C)NC(=O)CCc4ccccc4)N3[C@@H](O)[C@@H](C2)N1C)OCO5.
What is the InChIKey of [(1R,13R,15S,16R)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]methyl]-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 YASFAZIFAWMQQO-IOIPYSEWSA-N. The full InChI is InChI=1S/C39H46N4O9/c1-19-14-24-15-27-39(48)43-26(32(42(27)5)30(24)33(46)34(19)49-6)16-25-31(37-36(50-18-51-37)20(2)35(25)52-22(4)44)28(43)17-40-38(47)21(3)41-29(45)13-12-23-10-8-7-9-11-23/h7-11,14,21,26-28,32,39,46,48H,12-13,15-18H2,1-6H3,(H,40,47)(H,41,45)/t21-,26?,27+,28-,32-,39-/m0/s1.
What are the key properties of [(1R,13R,15S,16R)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]methyl]-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?
[(1R,13R,15S,16R)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]methyl]-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 714.82 g/mol, XLogP of 3.12, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,13R,15S,16R)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-(3-phenylpropanoylamino)propanoyl]amino]methyl]-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 89243169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).