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

C34H44N4O9 — CID 91059673

About [(1R,13R,15S,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[(2R)-2-(3-methylbutanoylamino)propanoyl]amino]-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,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[(2R)-2-(3-methylbutanoylamino)propanoyl]amino]-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 91059673) has the molecular formula C34H44N4O9 and a molecular weight of 652.75 g/mol. Its IUPAC name is [(1R,13R,15S,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[(2R)-2-(3-methylbutanoylamino)propanoyl]amino]-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,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[(2R)-2-(3-methylbutanoylamino)propanoyl]amino]-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: 91059673
• Molecular Formula: C34H44N4O9
• Molecular Weight: 652.75 g/mol
• Exact Mass: 652.31
• IUPAC Name: [(1R,13R,15S,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[(2R)-2-(3-methylbutanoylamino)propanoyl]amino]-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
• SMILES: COc1c(C)cc2c(c1O)[C@@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](NC(=O)[C@@H](C)NC(=O)CC(C)C)N3[C@@H](O)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C34H44N4O9/c1-14(2)9-23(40)35-17(5)33(42)36-32-25-20(29(47-18(6)39)16(4)30-31(25)46-13-45-30)12-21-26-24-19(10-15(3)28(44-8)27(24)41)11-22(37(26)7)34(43)38(21)32/h10,14,17,21-22,26,32,34,41,43H,9,11-13H2,1-8H3,(H,35,40)(H,36,42)/t17-,21?,22+,26+,32-,34+/m1/s1
• InChIKey: FTXPPAATSPWECG-INCHDXIPSA-N
• XLogP: 2.49
• TPSA: 159.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.75
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,13R,15S,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[(2R)-2-(3-methylbutanoylamino)propanoyl]amino]-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,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[(2R)-2-(3-methylbutanoylamino)propanoyl]amino]-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 91059673) is [(1R,13R,15S,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[(2R)-2-(3-methylbutanoylamino)propanoyl]amino]-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,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[(2R)-2-(3-methylbutanoylamino)propanoyl]amino]-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,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[(2R)-2-(3-methylbutanoylamino)propanoyl]amino]-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](NC(=O)[C@@H](C)NC(=O)CC(C)C)N3[C@@H](O)[C@H](C2)N1C)OCO5.

What is the InChIKey of [(1R,13R,15S,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[(2R)-2-(3-methylbutanoylamino)propanoyl]amino]-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 FTXPPAATSPWECG-INCHDXIPSA-N. The full InChI is InChI=1S/C34H44N4O9/c1-14(2)9-23(40)35-17(5)33(42)36-32-25-20(29(47-18(6)39)16(4)30-31(25)46-13-45-30)12-21-26-24-19(10-15(3)28(44-8)27(24)41)11-22(37(26)7)34(43)38(21)32/h10,14,17,21-22,26,32,34,41,43H,9,11-13H2,1-8H3,(H,35,40)(H,36,42)/t17-,21?,22+,26+,32-,34+/m1/s1.

What are the key properties of [(1R,13R,15S,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[(2R)-2-(3-methylbutanoylamino)propanoyl]amino]-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,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[(2R)-2-(3-methylbutanoylamino)propanoyl]amino]-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 652.75 g/mol, XLogP of 2.49, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,15S,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[(2R)-2-(3-methylbutanoylamino)propanoyl]amino]-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 91059673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).