(4aR,5aS,12aR)-7-[4-(cyclopentylmethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C32H36N2O7 — CID 91351921

About (4aR,5aS,12aR)-7-[4-(cyclopentylmethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aR,5aS,12aR)-7-[4-(cyclopentylmethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91351921) has the molecular formula C32H36N2O7 and a molecular weight of 560.65 g/mol. Its IUPAC name is (4aR,5aS,12aR)-7-[4-(cyclopentylmethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5aS,12aR)-7-[4-(cyclopentylmethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91351921
• Molecular Formula: C32H36N2O7
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.25
• IUPAC Name: (4aR,5aS,12aR)-7-[4-(cyclopentylmethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)C1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(C5=CC=C(CC6CCCC6)C5)c4C[C@@H]3C[C@H]12
• InChI: InChI=1S/C32H36N2O7/c1-34(2)26-21-14-18-13-20-19(17-8-7-16(12-17)11-15-5-3-4-6-15)9-10-22(35)24(20)27(36)23(18)29(38)32(21,41)30(39)25(28(26)37)31(33)40/h7-10,15,18,21,23,25-26,35,41H,3-6,11-14H2,1-2H3,(H2,33,40)/t18-,21-,23?,25?,26?,32-/m1/s1
• InChIKey: NMBPZNXFTQTWFU-JJEWGWNYSA-N
• XLogP: 2.16
• TPSA: 155.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,12aR)-7-[4-(cyclopentylmethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aR,5aS,12aR)-7-[4-(cyclopentylmethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91351921) is (4aR,5aS,12aR)-7-[4-(cyclopentylmethyl)cyclopenta-1,3-dien-1-yl]-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 (4aR,5aS,12aR)-7-[4-(cyclopentylmethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4aR,5aS,12aR)-7-[4-(cyclopentylmethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)C1C(=O)C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(C5=CC=C(CC6CCCC6)C5)c4C[C@@H]3C[C@H]12.

What is the InChIKey of (4aR,5aS,12aR)-7-[4-(cyclopentylmethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is NMBPZNXFTQTWFU-JJEWGWNYSA-N. The full InChI is InChI=1S/C32H36N2O7/c1-34(2)26-21-14-18-13-20-19(17-8-7-16(12-17)11-15-5-3-4-6-15)9-10-22(35)24(20)27(36)23(18)29(38)32(21,41)30(39)25(28(26)37)31(33)40/h7-10,15,18,21,23,25-26,35,41H,3-6,11-14H2,1-2H3,(H2,33,40)/t18-,21-,23?,25?,26?,32-/m1/s1.

What are the key properties of (4aR,5aS,12aR)-7-[4-(cyclopentylmethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4aR,5aS,12aR)-7-[4-(cyclopentylmethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 560.65 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5aS,12aR)-7-[4-(cyclopentylmethyl)cyclopenta-1,3-dien-1-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91351921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).