N-[[(1S,13R,15R,16S)-15-cyano-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]-2-(phenylcarbamothioylamino)propanamide

C36H40N6O6S — CID 173488010

About N-[[(1S,13R,15R,16S)-15-cyano-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]-2-(phenylcarbamothioylamino)propanamide

N-[[(1S,13R,15R,16S)-15-cyano-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]-2-(phenylcarbamothioylamino)propanamide (PubChem CID 173488010) has the molecular formula C36H40N6O6S and a molecular weight of 684.82 g/mol. Its IUPAC name is N-[[(1S,13R,15R,16S)-15-cyano-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]-2-(phenylcarbamothioylamino)propanamide.

Molecular Properties

• Compound Name: N-[[(1S,13R,15R,16S)-15-cyano-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]-2-(phenylcarbamothioylamino)propanamide
• PubChem CID: 173488010
• Molecular Formula: C36H40N6O6S
• Molecular Weight: 684.82 g/mol
• Exact Mass: 684.27
• IUPAC Name: N-[[(1S,13R,15R,16S)-15-cyano-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]-2-(phenylcarbamothioylamino)propanamide
• SMILES: COc1c(C)cc2c(c1O)[C@H]1C3Cc4c(O)c(C)c5c(c4[C@H](CNC(=O)C(C)NC(=S)Nc4ccccc4)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C36H40N6O6S/c1-17-11-20-12-23-25(14-37)42-24(29(41(23)4)27(20)31(44)32(17)46-5)13-22-28(34-33(47-16-48-34)18(2)30(22)43)26(42)15-38-35(45)19(3)39-36(49)40-21-9-7-6-8-10-21/h6-11,19,23-26,29,43-44H,12-13,15-16H2,1-5H3,(H,38,45)(H2,39,40,49)/t19?,23-,24?,25-,26-,29+/m0/s1
• InChIKey: QSJXHHHMNPSFHS-NTCNGXRNSA-N
• XLogP: 3.71
• TPSA: 151.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.82
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,13R,15R,16S)-15-cyano-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]-2-(phenylcarbamothioylamino)propanamide?

The IUPAC name of N-[[(1S,13R,15R,16S)-15-cyano-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]-2-(phenylcarbamothioylamino)propanamide (CID 173488010) is N-[[(1S,13R,15R,16S)-15-cyano-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]-2-(phenylcarbamothioylamino)propanamide.

What is the SMILES notation for N-[[(1S,13R,15R,16S)-15-cyano-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]-2-(phenylcarbamothioylamino)propanamide?

The canonical SMILES for N-[[(1S,13R,15R,16S)-15-cyano-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]-2-(phenylcarbamothioylamino)propanamide is COc1c(C)cc2c(c1O)[C@H]1C3Cc4c(O)c(C)c5c(c4[C@H](CNC(=O)C(C)NC(=S)Nc4ccccc4)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.

What is the InChIKey of N-[[(1S,13R,15R,16S)-15-cyano-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]-2-(phenylcarbamothioylamino)propanamide?

The InChIKey is QSJXHHHMNPSFHS-NTCNGXRNSA-N. The full InChI is InChI=1S/C36H40N6O6S/c1-17-11-20-12-23-25(14-37)42-24(29(41(23)4)27(20)31(44)32(17)46-5)13-22-28(34-33(47-16-48-34)18(2)30(22)43)26(42)15-38-35(45)19(3)39-36(49)40-21-9-7-6-8-10-21/h6-11,19,23-26,29,43-44H,12-13,15-16H2,1-5H3,(H,38,45)(H2,39,40,49)/t19?,23-,24?,25-,26-,29+/m0/s1.

What are the key properties of N-[[(1S,13R,15R,16S)-15-cyano-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]-2-(phenylcarbamothioylamino)propanamide?

N-[[(1S,13R,15R,16S)-15-cyano-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]-2-(phenylcarbamothioylamino)propanamide has a molecular weight of 684.82 g/mol, XLogP of 3.71, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,13R,15R,16S)-15-cyano-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]-2-(phenylcarbamothioylamino)propanamide is sourced from PubChem (CID 173488010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).