(4S,4aS,5aR,12aS)-7-chloro-8-[[cyclopropylmethyl(3-methylbutyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H40ClN3O7 — CID 123790372

About (4S,4aS,5aR,12aS)-7-chloro-8-[[cyclopropylmethyl(3-methylbutyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-7-chloro-8-[[cyclopropylmethyl(3-methylbutyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123790372) has the molecular formula C31H40ClN3O7 and a molecular weight of 602.13 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-chloro-8-[[cyclopropylmethyl(3-methylbutyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-7-chloro-8-[[cyclopropylmethyl(3-methylbutyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123790372
• Molecular Formula: C31H40ClN3O7
• Molecular Weight: 602.13 g/mol
• Exact Mass: 601.26
• IUPAC Name: (4S,4aS,5aR,12aS)-7-chloro-8-[[cyclopropylmethyl(3-methylbutyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(C)CCN(Cc1cc(O)c2c(c1Cl)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O)CC1CC1
• InChI: InChI=1S/C31H40ClN3O7/c1-14(2)7-8-35(12-15-5-6-15)13-17-11-20(36)22-18(24(17)32)9-16-10-19-25(34(3)4)27(38)23(30(33)41)29(40)31(19,42)28(39)21(16)26(22)37/h11,14-16,19,21,23,25,36,42H,5-10,12-13H2,1-4H3,(H2,33,41)/t16-,19-,21?,23?,25-,31-/m0/s1
• InChIKey: VSQGIIMLHMIOGX-MEOFJEFVSA-N
• XLogP: 1.78
• TPSA: 158.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.13
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-7-chloro-8-[[cyclopropylmethyl(3-methylbutyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-7-chloro-8-[[cyclopropylmethyl(3-methylbutyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123790372) is (4S,4aS,5aR,12aS)-7-chloro-8-[[cyclopropylmethyl(3-methylbutyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-7-chloro-8-[[cyclopropylmethyl(3-methylbutyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-7-chloro-8-[[cyclopropylmethyl(3-methylbutyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(C)CCN(Cc1cc(O)c2c(c1Cl)C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O)CC1CC1.

What is the InChIKey of (4S,4aS,5aR,12aS)-7-chloro-8-[[cyclopropylmethyl(3-methylbutyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is VSQGIIMLHMIOGX-MEOFJEFVSA-N. The full InChI is InChI=1S/C31H40ClN3O7/c1-14(2)7-8-35(12-15-5-6-15)13-17-11-20(36)22-18(24(17)32)9-16-10-19-25(34(3)4)27(38)23(30(33)41)29(40)31(19,42)28(39)21(16)26(22)37/h11,14-16,19,21,23,25,36,42H,5-10,12-13H2,1-4H3,(H2,33,41)/t16-,19-,21?,23?,25-,31-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-7-chloro-8-[[cyclopropylmethyl(3-methylbutyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-7-chloro-8-[[cyclopropylmethyl(3-methylbutyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 602.13 g/mol, XLogP of 1.78, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-7-chloro-8-[[cyclopropylmethyl(3-methylbutyl)amino]methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123790372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).