(2R,4R,4aR,5aR,11aS,12aR)-9-[(1,3-dioxo-3a,7a-dihydroinden-2-yl)methyl]-7-[(1,3-dioxoinden-2-yl)methyl]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C44H45NO11 — CID 140505729

About (2R,4R,4aR,5aR,11aS,12aR)-9-[(1,3-dioxo-3a,7a-dihydroinden-2-yl)methyl]-7-[(1,3-dioxoinden-2-yl)methyl]-3,10,12,12a-tetrahydroxy-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)-9-[(1,3-dioxo-3a,7a-dihydroinden-2-yl)methyl]-7-[(1,3-dioxoinden-2-yl)methyl]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 140505729) has the molecular formula C44H45NO11 and a molecular weight of 763.84 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,11aS,12aR)-9-[(1,3-dioxo-3a,7a-dihydroinden-2-yl)methyl]-7-[(1,3-dioxoinden-2-yl)methyl]-3,10,12,12a-tetrahydroxy-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)-9-[(1,3-dioxo-3a,7a-dihydroinden-2-yl)methyl]-7-[(1,3-dioxoinden-2-yl)methyl]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 140505729
• Molecular Formula: C44H45NO11
• Molecular Weight: 763.84 g/mol
• Exact Mass: 763.30
• IUPAC Name: (2R,4R,4aR,5aR,11aS,12aR)-9-[(1,3-dioxo-3a,7a-dihydroinden-2-yl)methyl]-7-[(1,3-dioxoinden-2-yl)methyl]-3,10,12,12a-tetrahydroxy-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)c(CC5C(=O)C6C=CC=CC6C5=O)cc(CC5C(=O)c6ccccc6C5=O)c4C[C@]3(C)C[C@]12C
• InChI: InChI=1S/C44H45NO11/c1-18(2)30-38(52)29(41(45)55)39(53)44(56)40(54)31-37(51)28-27(16-42(31,3)17-43(30,44)4)19(14-25-33(47)21-9-5-6-10-22(21)34(25)48)13-20(32(28)46)15-26-35(49)23-11-7-8-12-24(23)36(26)50/h5-13,18,23-26,29-31,38,40,46,52,54,56H,14-17H2,1-4H3,(H2,45,55)/t23?,24?,26?,29-,30+,31-,38?,40?,42-,43-,44+/m1/s1
• InChIKey: BUSFLQCEKUGRNS-JYLHABPBSA-N
• XLogP: 2.48
• TPSA: 226.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.84
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-9-[(1,3-dioxo-3a,7a-dihydroinden-2-yl)methyl]-7-[(1,3-dioxoinden-2-yl)methyl]-3,10,12,12a-tetrahydroxy-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)-9-[(1,3-dioxo-3a,7a-dihydroinden-2-yl)methyl]-7-[(1,3-dioxoinden-2-yl)methyl]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 140505729) is (2R,4R,4aR,5aR,11aS,12aR)-9-[(1,3-dioxo-3a,7a-dihydroinden-2-yl)methyl]-7-[(1,3-dioxoinden-2-yl)methyl]-3,10,12,12a-tetrahydroxy-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)-9-[(1,3-dioxo-3a,7a-dihydroinden-2-yl)methyl]-7-[(1,3-dioxoinden-2-yl)methyl]-3,10,12,12a-tetrahydroxy-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)-9-[(1,3-dioxo-3a,7a-dihydroinden-2-yl)methyl]-7-[(1,3-dioxoinden-2-yl)methyl]-3,10,12,12a-tetrahydroxy-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)c(CC5C(=O)C6C=CC=CC6C5=O)cc(CC5C(=O)c6ccccc6C5=O)c4C[C@]3(C)C[C@]12C.

What is the InChIKey of (2R,4R,4aR,5aR,11aS,12aR)-9-[(1,3-dioxo-3a,7a-dihydroinden-2-yl)methyl]-7-[(1,3-dioxoinden-2-yl)methyl]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is BUSFLQCEKUGRNS-JYLHABPBSA-N. The full InChI is InChI=1S/C44H45NO11/c1-18(2)30-38(52)29(41(45)55)39(53)44(56)40(54)31-37(51)28-27(16-42(31,3)17-43(30,44)4)19(14-25-33(47)21-9-5-6-10-22(21)34(25)48)13-20(32(28)46)15-26-35(49)23-11-7-8-12-24(23)36(26)50/h5-13,18,23-26,29-31,38,40,46,52,54,56H,14-17H2,1-4H3,(H2,45,55)/t23?,24?,26?,29-,30+,31-,38?,40?,42-,43-,44+/m1/s1.

What are the key properties of (2R,4R,4aR,5aR,11aS,12aR)-9-[(1,3-dioxo-3a,7a-dihydroinden-2-yl)methyl]-7-[(1,3-dioxoinden-2-yl)methyl]-3,10,12,12a-tetrahydroxy-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)-9-[(1,3-dioxo-3a,7a-dihydroinden-2-yl)methyl]-7-[(1,3-dioxoinden-2-yl)methyl]-3,10,12,12a-tetrahydroxy-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 763.84 g/mol, XLogP of 2.48, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,4aR,5aR,11aS,12aR)-9-[(1,3-dioxo-3a,7a-dihydroinden-2-yl)methyl]-7-[(1,3-dioxoinden-2-yl)methyl]-3,10,12,12a-tetrahydroxy-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 140505729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).