(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-(1-benzofuran-2-yl)-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

C33H37NO9 — CID 91314480

IUPAC(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-(1-benzofuran-2-yl)-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
SMILESCC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)ccc(-c5cc6ccccc6o5)c4[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C
InChIInChI=1S/C33H37NO9/c1-13(2)23-26(37)22(29(34)40)27(38)33(42)28(39)24-25(36)21-17(35)11-10-16(19-12-15-8-6-7-9-18(15)43-19)20(21)14(3)31(24,4)30(41)32(23,33)5/h6-14,22-24,26,28,30,35,37,39,41-42H,1-5H3,(H2,34,40)/t14-,22-,23+,24-,26?,28?,30-,31+,32+,33+/m1/s1
InChIKeyJCRHVTRMJNZUGI-UVYYVNPWSA-N
MW591.66 g/mol
LogP2.52
Rot. Bonds3

About (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-(1-benzofuran-2-yl)-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-(1-benzofuran-2-yl)-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 91314480) has the molecular formula C33H37NO9 and a molecular weight of 591.66 g/mol. Its IUPAC name is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-(1-benzofuran-2-yl)-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-(1-benzofuran-2-yl)-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 CID91314480
Molecular FormulaC33H37NO9
Molecular Weight591.66 g/mol
Exact Mass591.25
IUPAC Name(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-(1-benzofuran-2-yl)-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
SMILESCC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)ccc(-c5cc6ccccc6o5)c4[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C
InChIInChI=1S/C33H37NO9/c1-13(2)23-26(37)22(29(34)40)27(38)33(42)28(39)24-25(36)21-17(35)11-10-16(19-12-15-8-6-7-9-18(15)43-19)20(21)14(3)31(24,4)30(41)32(23,33)5/h6-14,22-24,26,28,30,35,37,39,41-42H,1-5H3,(H2,34,40)/t14-,22-,23+,24-,26?,28?,30-,31+,32+,33+/m1/s1
InChIKeyJCRHVTRMJNZUGI-UVYYVNPWSA-N
XLogP2.52
TPSA191.52 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 52.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-(1-benzofuran-2-yl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-(1-benzofuran-2-yl)-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-(1-benzofuran-2-yl)-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 91314480) is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-(1-benzofuran-2-yl)-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-(1-benzofuran-2-yl)-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-(1-benzofuran-2-yl)-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 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(-c5cc6ccccc6o5)c4[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C.
What is the InChIKey of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-(1-benzofuran-2-yl)-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 JCRHVTRMJNZUGI-UVYYVNPWSA-N. The full InChI is InChI=1S/C33H37NO9/c1-13(2)23-26(37)22(29(34)40)27(38)33(42)28(39)24-25(36)21-17(35)11-10-16(19-12-15-8-6-7-9-18(15)43-19)20(21)14(3)31(24,4)30(41)32(23,33)5/h6-14,22-24,26,28,30,35,37,39,41-42H,1-5H3,(H2,34,40)/t14-,22-,23+,24-,26?,28?,30-,31+,32+,33+/m1/s1.
What are the key properties of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-7-(1-benzofuran-2-yl)-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-(1-benzofuran-2-yl)-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 591.66 g/mol, XLogP of 2.52, 3 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-(1-benzofuran-2-yl)-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 91314480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).