(2-oxo-5-phenyl-1,3-dioxol-4-yl)methyl N-[2-[[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-N-propylcarbamate

C39H43N5O13 — CID 91563323

About (2-oxo-5-phenyl-1,3-dioxol-4-yl)methyl N-[2-[[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-N-propylcarbamate

(2-oxo-5-phenyl-1,3-dioxol-4-yl)methyl N-[2-[[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-N-propylcarbamate (PubChem CID 91563323) has the molecular formula C39H43N5O13 and a molecular weight of 789.79 g/mol. Its IUPAC name is (2-oxo-5-phenyl-1,3-dioxol-4-yl)methyl N-[2-[[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-N-propylcarbamate.

Molecular Properties

• Compound Name: (2-oxo-5-phenyl-1,3-dioxol-4-yl)methyl N-[2-[[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-N-propylcarbamate
• PubChem CID: 91563323
• Molecular Formula: C39H43N5O13
• Molecular Weight: 789.79 g/mol
• Exact Mass: 789.29
• IUPAC Name: (2-oxo-5-phenyl-1,3-dioxol-4-yl)methyl N-[2-[[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-N-propylcarbamate
• SMILES: CCCN(CC(=O)Nc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2)C(=O)OCc1oc(=O)oc1-c1ccccc1
• InChI: InChI=1S/C39H43N5O13/c1-6-12-44(37(52)55-17-24-33(57-38(53)56-24)18-10-8-7-9-11-18)16-25(45)41-22-15-23(42(2)3)20-13-19-14-21-29(43(4)5)32(48)28(36(40)51)35(50)39(21,54)34(49)26(19)31(47)27(20)30(22)46/h7-11,15,19,21,26,28-29,46,54H,6,12-14,16-17H2,1-5H3,(H2,40,51)(H,41,45)/t19?,21?,26?,28?,29-,39-/m0/s1
• InChIKey: VFEDSUBNGKBZHA-JXIFKJHJSA-N
• XLogP: 1.13
• TPSA: 260.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.79
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-oxo-5-phenyl-1,3-dioxol-4-yl)methyl N-[2-[[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-N-propylcarbamate?

The IUPAC name of (2-oxo-5-phenyl-1,3-dioxol-4-yl)methyl N-[2-[[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-N-propylcarbamate (CID 91563323) is (2-oxo-5-phenyl-1,3-dioxol-4-yl)methyl N-[2-[[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-N-propylcarbamate.

What is the SMILES notation for (2-oxo-5-phenyl-1,3-dioxol-4-yl)methyl N-[2-[[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-N-propylcarbamate?

The canonical SMILES for (2-oxo-5-phenyl-1,3-dioxol-4-yl)methyl N-[2-[[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-N-propylcarbamate is CCCN(CC(=O)Nc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2)C(=O)OCc1oc(=O)oc1-c1ccccc1.

What is the InChIKey of (2-oxo-5-phenyl-1,3-dioxol-4-yl)methyl N-[2-[[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-N-propylcarbamate?

The InChIKey is VFEDSUBNGKBZHA-JXIFKJHJSA-N. The full InChI is InChI=1S/C39H43N5O13/c1-6-12-44(37(52)55-17-24-33(57-38(53)56-24)18-10-8-7-9-11-18)16-25(45)41-22-15-23(42(2)3)20-13-19-14-21-29(43(4)5)32(48)28(36(40)51)35(50)39(21,54)34(49)26(19)31(47)27(20)30(22)46/h7-11,15,19,21,26,28-29,46,54H,6,12-14,16-17H2,1-5H3,(H2,40,51)(H,41,45)/t19?,21?,26?,28?,29-,39-/m0/s1.

What are the key properties of (2-oxo-5-phenyl-1,3-dioxol-4-yl)methyl N-[2-[[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-N-propylcarbamate?

(2-oxo-5-phenyl-1,3-dioxol-4-yl)methyl N-[2-[[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-N-propylcarbamate has a molecular weight of 789.79 g/mol, XLogP of 1.13, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2-oxo-5-phenyl-1,3-dioxol-4-yl)methyl N-[2-[[(7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-N-propylcarbamate is sourced from PubChem (CID 91563323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).