[5-(4-methoxyphenyl)-2-oxo-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-butylcarbamate

C41H47N5O14 — CID 90929025

About [5-(4-methoxyphenyl)-2-oxo-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-butylcarbamate

[5-(4-methoxyphenyl)-2-oxo-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-butylcarbamate (PubChem CID 90929025) has the molecular formula C41H47N5O14 and a molecular weight of 833.85 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-2-oxo-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-butylcarbamate.

Molecular Properties

• Compound Name: [5-(4-methoxyphenyl)-2-oxo-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-butylcarbamate
• PubChem CID: 90929025
• Molecular Formula: C41H47N5O14
• Molecular Weight: 833.85 g/mol
• Exact Mass: 833.31
• IUPAC Name: [5-(4-methoxyphenyl)-2-oxo-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-butylcarbamate
• SMILES: CCCCN(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-c1ccc(OC)cc1
• InChI: InChI=1S/C41H47N5O14/c1-7-8-13-46(39(54)58-18-26-35(60-40(55)59-26)19-9-11-21(57-6)12-10-19)17-27(47)43-24-16-25(44(2)3)22-14-20-15-23-31(45(4)5)34(50)30(38(42)53)37(52)41(23,56)36(51)28(20)33(49)29(22)32(24)48/h9-12,16,20,23,28,30-31,48,56H,7-8,13-15,17-18H2,1-6H3,(H2,42,53)(H,43,47)/t20?,23?,28?,30?,31-,41-/m0/s1
• InChIKey: YQXNYPOUAKJCJR-NWCWTGSHSA-N
• XLogP: 1.53
• TPSA: 269.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.85
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 [5-(4-methoxyphenyl)-2-oxo-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-butylcarbamate?

The IUPAC name of [5-(4-methoxyphenyl)-2-oxo-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-butylcarbamate (CID 90929025) is [5-(4-methoxyphenyl)-2-oxo-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-butylcarbamate.

What is the SMILES notation for [5-(4-methoxyphenyl)-2-oxo-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-butylcarbamate?

The canonical SMILES for [5-(4-methoxyphenyl)-2-oxo-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-butylcarbamate is CCCCN(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-c1ccc(OC)cc1.

What is the InChIKey of [5-(4-methoxyphenyl)-2-oxo-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-butylcarbamate?

The InChIKey is YQXNYPOUAKJCJR-NWCWTGSHSA-N. The full InChI is InChI=1S/C41H47N5O14/c1-7-8-13-46(39(54)58-18-26-35(60-40(55)59-26)19-9-11-21(57-6)12-10-19)17-27(47)43-24-16-25(44(2)3)22-14-20-15-23-31(45(4)5)34(50)30(38(42)53)37(52)41(23,56)36(51)28(20)33(49)29(22)32(24)48/h9-12,16,20,23,28,30-31,48,56H,7-8,13-15,17-18H2,1-6H3,(H2,42,53)(H,43,47)/t20?,23?,28?,30?,31-,41-/m0/s1.

What are the key properties of [5-(4-methoxyphenyl)-2-oxo-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-butylcarbamate?

[5-(4-methoxyphenyl)-2-oxo-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-butylcarbamate has a molecular weight of 833.85 g/mol, XLogP of 1.53, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-methoxyphenyl)-2-oxo-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-butylcarbamate is sourced from PubChem (CID 90929025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).