(5S,7Z,9S,11S,13R)-9-(dimethylamino)-2,5,8,11,18-pentahydroxy-17-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-13-methyl-4,6-dioxobicyclo[12.4.0]octadeca-1(14),2,7,15,17-pentaene-7-carboxamide

C34H43N3O9 — CID 70801755

IUPAC(5S,7Z,9S,11S,13R)-9-(dimethylamino)-2,5,8,11,18-pentahydroxy-17-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-13-methyl-4,6-dioxobicyclo[12.4.0]octadeca-1(14),2,7,15,17-pentaene-7-carboxamide
SMILESCOc1ccc(-c2ccc3c(c2O)C(O)=CC(=O)[C@H](O)C(=O)/C(C(N)=O)=C(/O)[C@@H](N(C)C)C[C@@H](O)C[C@H]3C)cc1CN1CCCC1
InChIInChI=1S/C34H43N3O9/c1-18-13-21(38)15-24(36(2)3)31(42)29(34(35)45)33(44)32(43)26(40)16-25(39)28-22(18)8-9-23(30(28)41)19-7-10-27(46-4)20(14-19)17-37-11-5-6-12-37/h7-10,14,16,18,21,24,32,38-39,41-43H,5-6,11-13,15,17H2,1-4H3,(H2,35,45)/b25-16?,31-29-/t18-,21+,24+,32+/m1/s1
InChIKeyGOYAPRNGALLODJ-AAVSYCLRSA-N
MW637.73 g/mol
LogP2.55
Rot. Bonds6

About (5S,7Z,9S,11S,13R)-9-(dimethylamino)-2,5,8,11,18-pentahydroxy-17-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-13-methyl-4,6-dioxobicyclo[12.4.0]octadeca-1(14),2,7,15,17-pentaene-7-carboxamide

(5S,7Z,9S,11S,13R)-9-(dimethylamino)-2,5,8,11,18-pentahydroxy-17-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-13-methyl-4,6-dioxobicyclo[12.4.0]octadeca-1(14),2,7,15,17-pentaene-7-carboxamide (PubChem CID 70801755) has the molecular formula C34H43N3O9 and a molecular weight of 637.73 g/mol. Its IUPAC name is (5S,7Z,9S,11S,13R)-9-(dimethylamino)-2,5,8,11,18-pentahydroxy-17-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-13-methyl-4,6-dioxobicyclo[12.4.0]octadeca-1(14),2,7,15,17-pentaene-7-carboxamide.

Molecular Properties

Compound Name(5S,7Z,9S,11S,13R)-9-(dimethylamino)-2,5,8,11,18-pentahydroxy-17-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-13-methyl-4,6-dioxobicyclo[12.4.0]octadeca-1(14),2,7,15,17-pentaene-7-carboxamide
PubChem CID70801755
Molecular FormulaC34H43N3O9
Molecular Weight637.73 g/mol
Exact Mass637.30
IUPAC Name(5S,7Z,9S,11S,13R)-9-(dimethylamino)-2,5,8,11,18-pentahydroxy-17-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-13-methyl-4,6-dioxobicyclo[12.4.0]octadeca-1(14),2,7,15,17-pentaene-7-carboxamide
SMILESCOc1ccc(-c2ccc3c(c2O)C(O)=CC(=O)[C@H](O)C(=O)/C(C(N)=O)=C(/O)[C@@H](N(C)C)C[C@@H](O)C[C@H]3C)cc1CN1CCCC1
InChIInChI=1S/C34H43N3O9/c1-18-13-21(38)15-24(36(2)3)31(42)29(34(35)45)33(44)32(43)26(40)16-25(39)28-22(18)8-9-23(30(28)41)19-7-10-27(46-4)20(14-19)17-37-11-5-6-12-37/h7-10,14,16,18,21,24,32,38-39,41-43H,5-6,11-13,15,17H2,1-4H3,(H2,35,45)/b25-16?,31-29-/t18-,21+,24+,32+/m1/s1
InChIKeyGOYAPRNGALLODJ-AAVSYCLRSA-N
XLogP2.55
TPSA194.09 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.73
LogP ≤ 52.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (5S,7Z,9S,11S,13R)-9-(dimethylamino)-2,5,8,11,18-pentahydroxy-17-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-13-methyl-4,6-dioxobicyclo[12.4.0]octadeca-1(14),2,7,15,17-pentaene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7Z,9S,11S,13R)-9-(dimethylamino)-2,5,8,11,18-pentahydroxy-17-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-13-methyl-4,6-dioxobicyclo[12.4.0]octadeca-1(14),2,7,15,17-pentaene-7-carboxamide?
The IUPAC name of (5S,7Z,9S,11S,13R)-9-(dimethylamino)-2,5,8,11,18-pentahydroxy-17-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-13-methyl-4,6-dioxobicyclo[12.4.0]octadeca-1(14),2,7,15,17-pentaene-7-carboxamide (CID 70801755) is (5S,7Z,9S,11S,13R)-9-(dimethylamino)-2,5,8,11,18-pentahydroxy-17-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-13-methyl-4,6-dioxobicyclo[12.4.0]octadeca-1(14),2,7,15,17-pentaene-7-carboxamide.
What is the SMILES notation for (5S,7Z,9S,11S,13R)-9-(dimethylamino)-2,5,8,11,18-pentahydroxy-17-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-13-methyl-4,6-dioxobicyclo[12.4.0]octadeca-1(14),2,7,15,17-pentaene-7-carboxamide?
The canonical SMILES for (5S,7Z,9S,11S,13R)-9-(dimethylamino)-2,5,8,11,18-pentahydroxy-17-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-13-methyl-4,6-dioxobicyclo[12.4.0]octadeca-1(14),2,7,15,17-pentaene-7-carboxamide is COc1ccc(-c2ccc3c(c2O)C(O)=CC(=O)[C@H](O)C(=O)/C(C(N)=O)=C(/O)[C@@H](N(C)C)C[C@@H](O)C[C@H]3C)cc1CN1CCCC1.
What is the InChIKey of (5S,7Z,9S,11S,13R)-9-(dimethylamino)-2,5,8,11,18-pentahydroxy-17-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-13-methyl-4,6-dioxobicyclo[12.4.0]octadeca-1(14),2,7,15,17-pentaene-7-carboxamide?
The InChIKey is GOYAPRNGALLODJ-AAVSYCLRSA-N. The full InChI is InChI=1S/C34H43N3O9/c1-18-13-21(38)15-24(36(2)3)31(42)29(34(35)45)33(44)32(43)26(40)16-25(39)28-22(18)8-9-23(30(28)41)19-7-10-27(46-4)20(14-19)17-37-11-5-6-12-37/h7-10,14,16,18,21,24,32,38-39,41-43H,5-6,11-13,15,17H2,1-4H3,(H2,35,45)/b25-16?,31-29-/t18-,21+,24+,32+/m1/s1.
What are the key properties of (5S,7Z,9S,11S,13R)-9-(dimethylamino)-2,5,8,11,18-pentahydroxy-17-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-13-methyl-4,6-dioxobicyclo[12.4.0]octadeca-1(14),2,7,15,17-pentaene-7-carboxamide?
(5S,7Z,9S,11S,13R)-9-(dimethylamino)-2,5,8,11,18-pentahydroxy-17-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-13-methyl-4,6-dioxobicyclo[12.4.0]octadeca-1(14),2,7,15,17-pentaene-7-carboxamide has a molecular weight of 637.73 g/mol, XLogP of 2.55, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7Z,9S,11S,13R)-9-(dimethylamino)-2,5,8,11,18-pentahydroxy-17-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-13-methyl-4,6-dioxobicyclo[12.4.0]octadeca-1(14),2,7,15,17-pentaene-7-carboxamide is sourced from PubChem (CID 70801755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).