(3R,9S,10S,12R)-9-(dimethylamino)-8,18,20-trihydroxy-15-methoxy-16-[[methyl-(1-methylcyclobutyl)amino]methyl]-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),5,7,14,16,18-hexaene-7-carboxamide

C30H37N3O7 — CID 126663986

About (3R,9S,10S,12R)-9-(dimethylamino)-8,18,20-trihydroxy-15-methoxy-16-[[methyl-(1-methylcyclobutyl)amino]methyl]-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),5,7,14,16,18-hexaene-7-carboxamide

(3R,9S,10S,12R)-9-(dimethylamino)-8,18,20-trihydroxy-15-methoxy-16-[[methyl-(1-methylcyclobutyl)amino]methyl]-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),5,7,14,16,18-hexaene-7-carboxamide (PubChem CID 126663986) has the molecular formula C30H37N3O7 and a molecular weight of 551.64 g/mol. Its IUPAC name is (3R,9S,10S,12R)-9-(dimethylamino)-8,18,20-trihydroxy-15-methoxy-16-[[methyl-(1-methylcyclobutyl)amino]methyl]-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),5,7,14,16,18-hexaene-7-carboxamide.

Molecular Properties

• Compound Name: (3R,9S,10S,12R)-9-(dimethylamino)-8,18,20-trihydroxy-15-methoxy-16-[[methyl-(1-methylcyclobutyl)amino]methyl]-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),5,7,14,16,18-hexaene-7-carboxamide
• PubChem CID: 126663986
• Molecular Formula: C30H37N3O7
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.26
• IUPAC Name: (3R,9S,10S,12R)-9-(dimethylamino)-8,18,20-trihydroxy-15-methoxy-16-[[methyl-(1-methylcyclobutyl)amino]methyl]-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),5,7,14,16,18-hexaene-7-carboxamide
• SMILES: COc1c(CN(C)C2(C)CCC2)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C4=CO[C@@]43C(=O)C1=C2O
• InChI: InChI=1S/C30H37N3O7/c1-29(7-6-8-29)33(4)12-15-11-19(34)21-16(26(15)39-5)9-14-10-17-23(32(2)3)25(36)22(28(31)38)18-13-40-30(17,18)27(37)20(14)24(21)35/h11,13-14,17,23,34-36H,6-10,12H2,1-5H3,(H2,31,38)/t14-,17-,23-,30+/m0/s1
• InChIKey: YKICIMWKMHRMNL-PPTRFYKSSA-N
• XLogP: 2.70
• TPSA: 145.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,9S,10S,12R)-9-(dimethylamino)-8,18,20-trihydroxy-15-methoxy-16-[[methyl-(1-methylcyclobutyl)amino]methyl]-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),5,7,14,16,18-hexaene-7-carboxamide?

The IUPAC name of (3R,9S,10S,12R)-9-(dimethylamino)-8,18,20-trihydroxy-15-methoxy-16-[[methyl-(1-methylcyclobutyl)amino]methyl]-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),5,7,14,16,18-hexaene-7-carboxamide (CID 126663986) is (3R,9S,10S,12R)-9-(dimethylamino)-8,18,20-trihydroxy-15-methoxy-16-[[methyl-(1-methylcyclobutyl)amino]methyl]-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),5,7,14,16,18-hexaene-7-carboxamide.

What is the SMILES notation for (3R,9S,10S,12R)-9-(dimethylamino)-8,18,20-trihydroxy-15-methoxy-16-[[methyl-(1-methylcyclobutyl)amino]methyl]-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),5,7,14,16,18-hexaene-7-carboxamide?

The canonical SMILES for (3R,9S,10S,12R)-9-(dimethylamino)-8,18,20-trihydroxy-15-methoxy-16-[[methyl-(1-methylcyclobutyl)amino]methyl]-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),5,7,14,16,18-hexaene-7-carboxamide is COc1c(CN(C)C2(C)CCC2)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C4=CO[C@@]43C(=O)C1=C2O.

What is the InChIKey of (3R,9S,10S,12R)-9-(dimethylamino)-8,18,20-trihydroxy-15-methoxy-16-[[methyl-(1-methylcyclobutyl)amino]methyl]-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),5,7,14,16,18-hexaene-7-carboxamide?

The InChIKey is YKICIMWKMHRMNL-PPTRFYKSSA-N. The full InChI is InChI=1S/C30H37N3O7/c1-29(7-6-8-29)33(4)12-15-11-19(34)21-16(26(15)39-5)9-14-10-17-23(32(2)3)25(36)22(28(31)38)18-13-40-30(17,18)27(37)20(14)24(21)35/h11,13-14,17,23,34-36H,6-10,12H2,1-5H3,(H2,31,38)/t14-,17-,23-,30+/m0/s1.

What are the key properties of (3R,9S,10S,12R)-9-(dimethylamino)-8,18,20-trihydroxy-15-methoxy-16-[[methyl-(1-methylcyclobutyl)amino]methyl]-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),5,7,14,16,18-hexaene-7-carboxamide?

(3R,9S,10S,12R)-9-(dimethylamino)-8,18,20-trihydroxy-15-methoxy-16-[[methyl-(1-methylcyclobutyl)amino]methyl]-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),5,7,14,16,18-hexaene-7-carboxamide has a molecular weight of 551.64 g/mol, XLogP of 2.70, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,9S,10S,12R)-9-(dimethylamino)-8,18,20-trihydroxy-15-methoxy-16-[[methyl-(1-methylcyclobutyl)amino]methyl]-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),5,7,14,16,18-hexaene-7-carboxamide is sourced from PubChem (CID 126663986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).