(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-[3-(cyclopentylmethyl)-4-methoxyphenyl]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C38H49NO9 — CID 91405608

About (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-[3-(cyclopentylmethyl)-4-methoxyphenyl]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-[3-(cyclopentylmethyl)-4-methoxyphenyl]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 91405608) has the molecular formula C38H49NO9 and a molecular weight of 663.81 g/mol. Its IUPAC name is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-[3-(cyclopentylmethyl)-4-methoxyphenyl]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-[3-(cyclopentylmethyl)-4-methoxyphenyl]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 91405608
• Molecular Formula: C38H49NO9
• Molecular Weight: 663.81 g/mol
• Exact Mass: 663.34
• IUPAC Name: (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-[3-(cyclopentylmethyl)-4-methoxyphenyl]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• SMILES: COc1ccc(-c2ccc(O)c3c2[C@@H](C)[C@@]2(C)[C@H](C3=O)C(O)[C@@]3(O)C(=O)[C@H](C(N)=O)C(O)[C@H](C(C)C)[C@@]3(C)[C@@H]2O)cc1CC1CCCC1
• InChI: InChI=1S/C38H49NO9/c1-17(2)28-31(42)27(34(39)45)32(43)38(47)33(44)29-30(41)26-23(40)13-12-22(25(26)18(3)36(29,4)35(46)37(28,38)5)20-11-14-24(48-6)21(16-20)15-19-9-7-8-10-19/h11-14,16-19,27-29,31,33,35,40,42,44,46-47H,7-10,15H2,1-6H3,(H2,39,45)/t18-,27-,28+,29-,31?,33?,35-,36+,37+,38+/m1/s1
• InChIKey: QCJRWUYCHNQVJK-OWUIQBAFSA-N
• XLogP: 3.51
• TPSA: 187.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.81
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	6
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 (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-[3-(cyclopentylmethyl)-4-methoxyphenyl]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-[3-(cyclopentylmethyl)-4-methoxyphenyl]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 91405608) is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-[3-(cyclopentylmethyl)-4-methoxyphenyl]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-[3-(cyclopentylmethyl)-4-methoxyphenyl]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-[3-(cyclopentylmethyl)-4-methoxyphenyl]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is COc1ccc(-c2ccc(O)c3c2[C@@H](C)[C@@]2(C)[C@H](C3=O)C(O)[C@@]3(O)C(=O)[C@H](C(N)=O)C(O)[C@H](C(C)C)[C@@]3(C)[C@@H]2O)cc1CC1CCCC1.

What is the InChIKey of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-[3-(cyclopentylmethyl)-4-methoxyphenyl]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is QCJRWUYCHNQVJK-OWUIQBAFSA-N. The full InChI is InChI=1S/C38H49NO9/c1-17(2)28-31(42)27(34(39)45)32(43)38(47)33(44)29-30(41)26-23(40)13-12-22(25(26)18(3)36(29,4)35(46)37(28,38)5)20-11-14-24(48-6)21(16-20)15-19-9-7-8-10-19/h11-14,16-19,27-29,31,33,35,40,42,44,46-47H,7-10,15H2,1-6H3,(H2,39,45)/t18-,27-,28+,29-,31?,33?,35-,36+,37+,38+/m1/s1.

What are the key properties of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-[3-(cyclopentylmethyl)-4-methoxyphenyl]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-[3-(cyclopentylmethyl)-4-methoxyphenyl]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 663.81 g/mol, XLogP of 3.51, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-[3-(cyclopentylmethyl)-4-methoxyphenyl]-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 91405608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).