(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(4-cyclopenta-2,4-dien-1-yl-1,1-difluorobutyl)-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

C34H43F2NO8 — CID 91448070

About (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(4-cyclopenta-2,4-dien-1-yl-1,1-difluorobutyl)-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)-9-(4-cyclopenta-2,4-dien-1-yl-1,1-difluorobutyl)-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 91448070) has the molecular formula C34H43F2NO8 and a molecular weight of 631.71 g/mol. Its IUPAC name is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(4-cyclopenta-2,4-dien-1-yl-1,1-difluorobutyl)-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)-9-(4-cyclopenta-2,4-dien-1-yl-1,1-difluorobutyl)-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: 91448070
• Molecular Formula: C34H43F2NO8
• Molecular Weight: 631.71 g/mol
• Exact Mass: 631.30
• IUPAC Name: (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(4-cyclopenta-2,4-dien-1-yl-1,1-difluorobutyl)-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: CC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(ccc(C(F)(F)CCCC5C=CC=C5)c4O)[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C
• InChI: InChI=1S/C34H43F2NO8/c1-15(2)22-26(40)21(29(37)43)27(41)34(45)28(42)23-25(39)20-18(16(3)31(23,4)30(44)32(22,34)5)12-13-19(24(20)38)33(35,36)14-8-11-17-9-6-7-10-17/h6-7,9-10,12-13,15-17,21-23,26,28,30,38,40,42,44-45H,8,11,14H2,1-5H3,(H2,37,43)/t16-,21-,22+,23-,26?,28?,30-,31+,32+,34+/m1/s1
• InChIKey: MGUVZPLAEDQBJB-LFUPCQOWSA-N
• XLogP: 3.11
• TPSA: 178.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.71
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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)-9-(4-cyclopenta-2,4-dien-1-yl-1,1-difluorobutyl)-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)-9-(4-cyclopenta-2,4-dien-1-yl-1,1-difluorobutyl)-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 91448070) is (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(4-cyclopenta-2,4-dien-1-yl-1,1-difluorobutyl)-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)-9-(4-cyclopenta-2,4-dien-1-yl-1,1-difluorobutyl)-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)-9-(4-cyclopenta-2,4-dien-1-yl-1,1-difluorobutyl)-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(ccc(C(F)(F)CCCC5C=CC=C5)c4O)[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C.

What is the InChIKey of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(4-cyclopenta-2,4-dien-1-yl-1,1-difluorobutyl)-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 MGUVZPLAEDQBJB-LFUPCQOWSA-N. The full InChI is InChI=1S/C34H43F2NO8/c1-15(2)22-26(40)21(29(37)43)27(41)34(45)28(42)23-25(39)20-18(16(3)31(23,4)30(44)32(22,34)5)12-13-19(24(20)38)33(35,36)14-8-11-17-9-6-7-10-17/h6-7,9-10,12-13,15-17,21-23,26,28,30,38,40,42,44-45H,8,11,14H2,1-5H3,(H2,37,43)/t16-,21-,22+,23-,26?,28?,30-,31+,32+,34+/m1/s1.

What are the key properties of (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(4-cyclopenta-2,4-dien-1-yl-1,1-difluorobutyl)-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)-9-(4-cyclopenta-2,4-dien-1-yl-1,1-difluorobutyl)-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 631.71 g/mol, XLogP of 3.11, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,4aS,5R,5aS,6R,11aS,12aR)-9-(4-cyclopenta-2,4-dien-1-yl-1,1-difluorobutyl)-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 91448070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).