(2,5-dimethyl-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

C35H45N5O12 — CID 91468243

About (2,5-dimethyl-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

(2,5-dimethyl-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 91468243) has the molecular formula C35H45N5O12 and a molecular weight of 727.77 g/mol. Its IUPAC name is (2,5-dimethyl-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: (2,5-dimethyl-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: 91468243
• Molecular Formula: C35H45N5O12
• Molecular Weight: 727.77 g/mol
• Exact Mass: 727.31
• IUPAC Name: (2,5-dimethyl-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)OCC1=C(C)OC(C)O1
• InChI: InChI=1S/C35H45N5O12/c1-8-9-40(34(48)50-14-22-15(2)51-16(3)52-22)13-23(41)37-20-12-21(38(4)5)18-10-17-11-19-27(39(6)7)30(44)26(33(36)47)32(46)35(19,49)31(45)24(17)29(43)25(18)28(20)42/h12,16-17,19,24,26-27,42,49H,8-11,13-14H2,1-7H3,(H2,36,47)(H,37,41)/t16?,17?,19?,24?,26?,27-,35-/m0/s1
• InChIKey: HXRPUFUBHBFXIJ-HEYLGYTRSA-N
• XLogP: 0.34
• TPSA: 235.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.77
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 (2,5-dimethyl-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 (2,5-dimethyl-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 91468243) is (2,5-dimethyl-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 (2,5-dimethyl-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 (2,5-dimethyl-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)OCC1=C(C)OC(C)O1.

What is the InChIKey of (2,5-dimethyl-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 HXRPUFUBHBFXIJ-HEYLGYTRSA-N. The full InChI is InChI=1S/C35H45N5O12/c1-8-9-40(34(48)50-14-22-15(2)51-16(3)52-22)13-23(41)37-20-12-21(38(4)5)18-10-17-11-19-27(39(6)7)30(44)26(33(36)47)32(46)35(19,49)31(45)24(17)29(43)25(18)28(20)42/h12,16-17,19,24,26-27,42,49H,8-11,13-14H2,1-7H3,(H2,36,47)(H,37,41)/t16?,17?,19?,24?,26?,27-,35-/m0/s1.

What are the key properties of (2,5-dimethyl-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?

(2,5-dimethyl-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 727.77 g/mol, XLogP of 0.34, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dimethyl-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 91468243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).