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

C32H37NO10 — CID 91012101

About (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-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)-6-(1,3-benzodioxol-5-ylmethyl)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 91012101) has the molecular formula C32H37NO10 and a molecular weight of 595.65 g/mol. Its IUPAC name is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,5,10,12,12a-pentahydroxy-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,4aS,5R,5aS,6R,11aS,12aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 91012101
• Molecular Formula: C32H37NO10
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.24
• IUPAC Name: (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,5,10,12,12a-pentahydroxy-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)cccc4[C@@H](Cc4ccc5c(c4)OCO5)[C@]3(C)[C@@H](O)[C@]12C
• InChI: InChI=1S/C32H37NO10/c1-13(2)22-25(36)21(28(33)39)26(37)32(41)27(38)23-24(35)20-15(6-5-7-17(20)34)16(30(23,3)29(40)31(22,32)4)10-14-8-9-18-19(11-14)43-12-42-18/h5-9,11,13,16,21-23,25,27,29,34,36,38,40-41H,10,12H2,1-4H3,(H2,33,39)/t16-,21-,22+,23-,25?,27?,29-,30+,31+,32+/m1/s1
• InChIKey: ZPXOTEDCXSTJAM-LTBPPEJASA-N
• XLogP: 1.06
• TPSA: 196.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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)-6-(1,3-benzodioxol-5-ylmethyl)-3,5,10,12,12a-pentahydroxy-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,4aS,5R,5aS,6R,11aS,12aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 91012101) is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,5,10,12,12a-pentahydroxy-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,4aS,5R,5aS,6R,11aS,12aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,5,10,12,12a-pentahydroxy-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,4aS,5R,5aS,6R,11aS,12aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,5,10,12,12a-pentahydroxy-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)cccc4[C@@H](Cc4ccc5c(c4)OCO5)[C@]3(C)[C@@H](O)[C@]12C.

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

The InChIKey is ZPXOTEDCXSTJAM-LTBPPEJASA-N. The full InChI is InChI=1S/C32H37NO10/c1-13(2)22-25(36)21(28(33)39)26(37)32(41)27(38)23-24(35)20-15(6-5-7-17(20)34)16(30(23,3)29(40)31(22,32)4)10-14-8-9-18-19(11-14)43-12-42-18/h5-9,11,13,16,21-23,25,27,29,34,36,38,40-41H,10,12H2,1-4H3,(H2,33,39)/t16-,21-,22+,23-,25?,27?,29-,30+,31+,32+/m1/s1.

What are the key properties of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-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)-6-(1,3-benzodioxol-5-ylmethyl)-3,5,10,12,12a-pentahydroxy-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 595.65 g/mol, XLogP of 1.06, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,5,10,12,12a-pentahydroxy-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 91012101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).