(4aS,5aR,12aR)-7-[3-(cyclopentylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H31NO7 — CID 140505448

About (4aS,5aR,12aR)-7-[3-(cyclopentylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-[3-(cyclopentylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 140505448) has the molecular formula C31H31NO7 and a molecular weight of 529.59 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-[3-(cyclopentylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-7-[3-(cyclopentylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 140505448
• Molecular Formula: C31H31NO7
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.21
• IUPAC Name: (4aS,5aR,12aR)-7-[3-(cyclopentylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccc(CC6CCCC6)c5)c4C[C@H]3C[C@H]2CC1=O
• InChI: InChI=1S/C31H31NO7/c32-30(38)26-23(34)14-19-12-18-13-21-20(17-7-3-6-16(11-17)10-15-4-1-2-5-15)8-9-22(33)25(21)27(35)24(18)28(36)31(19,39)29(26)37/h3,6-9,11,15,18-19,33,35,37,39H,1-2,4-5,10,12-14H2,(H2,32,38)/t18-,19+,31+/m1/s1
• InChIKey: JPUQJMWFQPFCKB-YEVIJXJFSA-N
• XLogP: 3.82
• TPSA: 158.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-[3-(cyclopentylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-7-[3-(cyclopentylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 140505448) is (4aS,5aR,12aR)-7-[3-(cyclopentylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-7-[3-(cyclopentylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-7-[3-(cyclopentylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccc(CC6CCCC6)c5)c4C[C@H]3C[C@H]2CC1=O.

What is the InChIKey of (4aS,5aR,12aR)-7-[3-(cyclopentylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is JPUQJMWFQPFCKB-YEVIJXJFSA-N. The full InChI is InChI=1S/C31H31NO7/c32-30(38)26-23(34)14-19-12-18-13-21-20(17-7-3-6-16(11-17)10-15-4-1-2-5-15)8-9-22(33)25(21)27(35)24(18)28(36)31(19,39)29(26)37/h3,6-9,11,15,18-19,33,35,37,39H,1-2,4-5,10,12-14H2,(H2,32,38)/t18-,19+,31+/m1/s1.

What are the key properties of (4aS,5aR,12aR)-7-[3-(cyclopentylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-7-[3-(cyclopentylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 3.82, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-7-[3-(cyclopentylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140505448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).