(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-(1H-indol-2-yl)-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C32H36N2O7 — CID 91144718

About (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-(1H-indol-2-yl)-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-(1H-indol-2-yl)-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 91144718) has the molecular formula C32H36N2O7 and a molecular weight of 560.65 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-(1H-indol-2-yl)-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-(1H-indol-2-yl)-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 91144718
• Molecular Formula: C32H36N2O7
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.25
• IUPAC Name: (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-(1H-indol-2-yl)-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• SMILES: CC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)ccc(-c5cc6ccccc6[nH]5)c4C[C@]3(C)C[C@]12C
• InChI: InChI=1S/C32H36N2O7/c1-14(2)23-26(37)22(29(33)40)27(38)32(41)28(39)24-25(36)21-17(12-30(24,3)13-31(23,32)4)16(9-10-20(21)35)19-11-15-7-5-6-8-18(15)34-19/h5-11,14,22-24,26,28,34-35,37,39,41H,12-13H2,1-4H3,(H2,33,40)/t22-,23+,24-,26?,28?,30-,31-,32+/m1/s1
• InChIKey: MCUMCZOGRVYYPR-WKYDJEAJSA-N
• XLogP: 2.72
• TPSA: 173.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-(1H-indol-2-yl)-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-(1H-indol-2-yl)-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 91144718) is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-(1H-indol-2-yl)-4a,5a-dimethyl-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,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-(1H-indol-2-yl)-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-(1H-indol-2-yl)-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is CC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)ccc(-c5cc6ccccc6[nH]5)c4C[C@]3(C)C[C@]12C.

What is the InChIKey of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-(1H-indol-2-yl)-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is MCUMCZOGRVYYPR-WKYDJEAJSA-N. The full InChI is InChI=1S/C32H36N2O7/c1-14(2)23-26(37)22(29(33)40)27(38)32(41)28(39)24-25(36)21-17(12-30(24,3)13-31(23,32)4)16(9-10-20(21)35)19-11-15-7-5-6-8-18(15)34-19/h5-11,14,22-24,26,28,34-35,37,39,41H,12-13H2,1-4H3,(H2,33,40)/t22-,23+,24-,26?,28?,30-,31-,32+/m1/s1.

What are the key properties of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-(1H-indol-2-yl)-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-(1H-indol-2-yl)-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 560.65 g/mol, XLogP of 2.72, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-(1H-indol-2-yl)-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 91144718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).