(4S,4aS,5aS,6S,12aS)-N-[bis(2-chloroethyl)aminomethyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

C27H33Cl2N3O8 — CID 98511893

About (4S,4aS,5aS,6S,12aS)-N-[bis(2-chloroethyl)aminomethyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aS,6S,12aS)-N-[bis(2-chloroethyl)aminomethyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (PubChem CID 98511893) has the molecular formula C27H33Cl2N3O8 and a molecular weight of 598.48 g/mol. Its IUPAC name is (4S,4aS,5aS,6S,12aS)-N-[bis(2-chloroethyl)aminomethyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aS,6S,12aS)-N-[bis(2-chloroethyl)aminomethyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• PubChem CID: 98511893
• Molecular Formula: C27H33Cl2N3O8
• Molecular Weight: 598.48 g/mol
• Exact Mass: 597.16
• IUPAC Name: (4S,4aS,5aS,6S,12aS)-N-[bis(2-chloroethyl)aminomethyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(=O)NCN(CCCl)CCCl)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
• InChI: InChI=1S/C27H33Cl2N3O8/c1-26(39)13-5-4-6-16(33)17(13)21(34)18-14(26)11-15-20(31(2)3)22(35)19(24(37)27(15,40)23(18)36)25(38)30-12-32(9-7-28)10-8-29/h4-6,14-15,20,33-34,37,39-40H,7-12H2,1-3H3,(H,30,38)/t14-,15-,20-,26+,27+/m0/s1
• InChIKey: RZQZWNSMGMNNRV-HJWMYCFHSA-N
• XLogP: 1.00
• TPSA: 170.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.48
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,6S,12aS)-N-[bis(2-chloroethyl)aminomethyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aS,6S,12aS)-N-[bis(2-chloroethyl)aminomethyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (CID 98511893) is (4S,4aS,5aS,6S,12aS)-N-[bis(2-chloroethyl)aminomethyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aS,6S,12aS)-N-[bis(2-chloroethyl)aminomethyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aS,6S,12aS)-N-[bis(2-chloroethyl)aminomethyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(=O)NCN(CCCl)CCCl)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aS,6S,12aS)-N-[bis(2-chloroethyl)aminomethyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The InChIKey is RZQZWNSMGMNNRV-HJWMYCFHSA-N. The full InChI is InChI=1S/C27H33Cl2N3O8/c1-26(39)13-5-4-6-16(33)17(13)21(34)18-14(26)11-15-20(31(2)3)22(35)19(24(37)27(15,40)23(18)36)25(38)30-12-32(9-7-28)10-8-29/h4-6,14-15,20,33-34,37,39-40H,7-12H2,1-3H3,(H,30,38)/t14-,15-,20-,26+,27+/m0/s1.

What are the key properties of (4S,4aS,5aS,6S,12aS)-N-[bis(2-chloroethyl)aminomethyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

(4S,4aS,5aS,6S,12aS)-N-[bis(2-chloroethyl)aminomethyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide has a molecular weight of 598.48 g/mol, XLogP of 1.00, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aS,6S,12aS)-N-[bis(2-chloroethyl)aminomethyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 98511893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).