3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R)-8,9,10-trihydroxy-19,20-dimethoxy-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaen-7-yl]ethoxy]-3-oxopropanoic acid

About 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R)-8,9,10-trihydroxy-19,20-dimethoxy-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaen-7-yl]ethoxy]-3-oxopropanoic acid

3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R)-8,9,10-trihydroxy-19,20-dimethoxy-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaen-7-yl]ethoxy]-3-oxopropanoic acid (PubChem CID 162931538) has the molecular formula C29H34N2O13 and a molecular weight of 618.59 g/mol. Its IUPAC name is 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R)-8,9,10-trihydroxy-19,20-dimethoxy-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaen-7-yl]ethoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name	3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R)-8,9,10-trihydroxy-19,20-dimethoxy-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaen-7-yl]ethoxy]-3-oxopropanoic acid
PubChem CID	162931538
Molecular Formula	C29H34N2O13
Molecular Weight	618.59 g/mol
Exact Mass	618.21
IUPAC Name	3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R)-8,9,10-trihydroxy-19,20-dimethoxy-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaen-7-yl]ethoxy]-3-oxopropanoic acid
SMILES	COc1ccc2c(c1OC)O[C@H]1c3cc4c(cc3OC[C@@H]21)O[C@@H]1O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@]1(O)CC4
InChI	InChI=1S/C29H34N2O13/c1-38-15-4-3-12-14-10-40-17-8-16-11(7-13(17)21(14)43-22(12)23(15)39-2)5-6-29(37)26(36)20(35)24(44-28(29)41-16)25(27(30)31)42-19(34)9-18(32)33/h3-4,7-8,14,20-21,24-28,35-37H,5-6,9-10,30-31H2,1-2H3,(H,32,33)/t14-,20+,21-,24-,25-,26-,28+,29+/m0/s1
InChIKey	NMPSZPIEXWPCSX-VMSSEHKPSA-N
XLogP	-0.55
TPSA	231.71 Å²
H-Bond Donors	6
H-Bond Acceptors	14
Rotatable Bonds	7
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.59
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R)-8,9,10-trihydroxy-19,20-dimethoxy-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaen-7-yl]ethoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R)-8,9,10-trihydroxy-19,20-dimethoxy-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaen-7-yl]ethoxy]-3-oxopropanoic acid (CID 162931538) is 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R)-8,9,10-trihydroxy-19,20-dimethoxy-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaen-7-yl]ethoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R)-8,9,10-trihydroxy-19,20-dimethoxy-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaen-7-yl]ethoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R)-8,9,10-trihydroxy-19,20-dimethoxy-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaen-7-yl]ethoxy]-3-oxopropanoic acid is COc1ccc2c(c1OC)O[C@H]1c3cc4c(cc3OC[C@@H]21)O[C@@H]1O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@]1(O)CC4.

What is the InChIKey of 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R)-8,9,10-trihydroxy-19,20-dimethoxy-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaen-7-yl]ethoxy]-3-oxopropanoic acid?

The InChIKey is NMPSZPIEXWPCSX-VMSSEHKPSA-N. The full InChI is InChI=1S/C29H34N2O13/c1-38-15-4-3-12-14-10-40-17-8-16-11(7-13(17)21(14)43-22(12)23(15)39-2)5-6-29(37)26(36)20(35)24(44-28(29)41-16)25(27(30)31)42-19(34)9-18(32)33/h3-4,7-8,14,20-21,24-28,35-37H,5-6,9-10,30-31H2,1-2H3,(H,32,33)/t14-,20+,21-,24-,25-,26-,28+,29+/m0/s1.

What are the key properties of 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R)-8,9,10-trihydroxy-19,20-dimethoxy-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaen-7-yl]ethoxy]-3-oxopropanoic acid?

3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R)-8,9,10-trihydroxy-19,20-dimethoxy-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaen-7-yl]ethoxy]-3-oxopropanoic acid has a molecular weight of 618.59 g/mol, XLogP of -0.55, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R)-8,9,10-trihydroxy-19,20-dimethoxy-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaen-7-yl]ethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162931538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).