(2R,4S,6R)-6-[(2S,7R,8S,9S,12S,14S,15R,19R)-9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-[2-(methylamino)ethyl]-3-oxoheptanoic acid

C42H55NO8 — CID 163043184

About (2R,4S,6R)-6-[(2S,7R,8S,9S,12S,14S,15R,19R)-9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-[2-(methylamino)ethyl]-3-oxoheptanoic acid

(2R,4S,6R)-6-[(2S,7R,8S,9S,12S,14S,15R,19R)-9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-[2-(methylamino)ethyl]-3-oxoheptanoic acid (PubChem CID 163043184) has the molecular formula C42H55NO8 and a molecular weight of 701.90 g/mol. Its IUPAC name is (2R,4S,6R)-6-[(2S,7R,8S,9S,12S,14S,15R,19R)-9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-[2-(methylamino)ethyl]-3-oxoheptanoic acid.

Molecular Properties

• Compound Name: (2R,4S,6R)-6-[(2S,7R,8S,9S,12S,14S,15R,19R)-9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-[2-(methylamino)ethyl]-3-oxoheptanoic acid
• PubChem CID: 163043184
• Molecular Formula: C42H55NO8
• Molecular Weight: 701.90 g/mol
• Exact Mass: 701.39
• IUPAC Name: (2R,4S,6R)-6-[(2S,7R,8S,9S,12S,14S,15R,19R)-9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-[2-(methylamino)ethyl]-3-oxoheptanoic acid
• SMILES: CNCCC(C(=O)O)C(=O)[C@@H](O)C[C@@H](C)[C@@H]1C[C@]2(O)C=C[C@@]3(O)C4=C(C(=O)C[C@@]1(C)[C@]42C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1[C@@H]3C=Cc1ccccc1
• InChI: InChI=1S/C42H55NO8/c1-24(21-29(44)33(47)26(36(48)49)16-20-43-7)28-22-41(50)18-19-42(51)27(14-13-25-11-9-8-10-12-25)34-37(2,3)31(46)15-17-38(34,4)32-30(45)23-39(28,5)40(41,6)35(32)42/h8-14,18-19,24,26-29,34,43-44,50-51H,15-17,20-23H2,1-7H3,(H,48,49)/t24-,26?,27+,28+,29+,34+,38-,39-,40+,41-,42+/m1/s1
• InChIKey: IDPOUFOKBQDLAX-OPGGSLQPSA-N
• XLogP: 4.94
• TPSA: 161.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.90
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6R)-6-[(2S,7R,8S,9S,12S,14S,15R,19R)-9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-[2-(methylamino)ethyl]-3-oxoheptanoic acid?

The IUPAC name of (2R,4S,6R)-6-[(2S,7R,8S,9S,12S,14S,15R,19R)-9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-[2-(methylamino)ethyl]-3-oxoheptanoic acid (CID 163043184) is (2R,4S,6R)-6-[(2S,7R,8S,9S,12S,14S,15R,19R)-9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-[2-(methylamino)ethyl]-3-oxoheptanoic acid.

What is the SMILES notation for (2R,4S,6R)-6-[(2S,7R,8S,9S,12S,14S,15R,19R)-9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-[2-(methylamino)ethyl]-3-oxoheptanoic acid?

The canonical SMILES for (2R,4S,6R)-6-[(2S,7R,8S,9S,12S,14S,15R,19R)-9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-[2-(methylamino)ethyl]-3-oxoheptanoic acid is CNCCC(C(=O)O)C(=O)[C@@H](O)C[C@@H](C)[C@@H]1C[C@]2(O)C=C[C@@]3(O)C4=C(C(=O)C[C@@]1(C)[C@]42C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1[C@@H]3C=Cc1ccccc1.

What is the InChIKey of (2R,4S,6R)-6-[(2S,7R,8S,9S,12S,14S,15R,19R)-9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-[2-(methylamino)ethyl]-3-oxoheptanoic acid?

The InChIKey is IDPOUFOKBQDLAX-OPGGSLQPSA-N. The full InChI is InChI=1S/C42H55NO8/c1-24(21-29(44)33(47)26(36(48)49)16-20-43-7)28-22-41(50)18-19-42(51)27(14-13-25-11-9-8-10-12-25)34-37(2,3)31(46)15-17-38(34,4)32-30(45)23-39(28,5)40(41,6)35(32)42/h8-14,18-19,24,26-29,34,43-44,50-51H,15-17,20-23H2,1-7H3,(H,48,49)/t24-,26?,27+,28+,29+,34+,38-,39-,40+,41-,42+/m1/s1.

What are the key properties of (2R,4S,6R)-6-[(2S,7R,8S,9S,12S,14S,15R,19R)-9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-[2-(methylamino)ethyl]-3-oxoheptanoic acid?

(2R,4S,6R)-6-[(2S,7R,8S,9S,12S,14S,15R,19R)-9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-[2-(methylamino)ethyl]-3-oxoheptanoic acid has a molecular weight of 701.90 g/mol, XLogP of 4.94, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,6R)-6-[(2S,7R,8S,9S,12S,14S,15R,19R)-9,12-dihydroxy-2,6,6,15,19-pentamethyl-5,17-dioxo-8-(2-phenylethenyl)-14-pentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(18),10-dienyl]-4-hydroxy-2-[2-(methylamino)ethyl]-3-oxoheptanoic acid is sourced from PubChem (CID 163043184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).