(1R)-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]-4-[(1S,2S,5S,8R,9R,10R,13S,14R,19R)-5-[[(2R)-2,3-dihydroxypropyl]amino]-2,10,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]cyclohex-3-ene-1-carboxylic acid

C47H69N3O6 — CID 157273077

About (1R)-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]-4-[(1S,2S,5S,8R,9R,10R,13S,14R,19R)-5-[[(2R)-2,3-dihydroxypropyl]amino]-2,10,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]cyclohex-3-ene-1-carboxylic acid

(1R)-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]-4-[(1S,2S,5S,8R,9R,10R,13S,14R,19R)-5-[[(2R)-2,3-dihydroxypropyl]amino]-2,10,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 157273077) has the molecular formula C47H69N3O6 and a molecular weight of 772.08 g/mol. Its IUPAC name is (1R)-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]-4-[(1S,2S,5S,8R,9R,10R,13S,14R,19R)-5-[[(2R)-2,3-dihydroxypropyl]amino]-2,10,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]-4-[(1S,2S,5S,8R,9R,10R,13S,14R,19R)-5-[[(2R)-2,3-dihydroxypropyl]amino]-2,10,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 157273077
• Molecular Formula: C47H69N3O6
• Molecular Weight: 772.08 g/mol
• Exact Mass: 771.52
• IUPAC Name: (1R)-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]-4-[(1S,2S,5S,8R,9R,10R,13S,14R,19R)-5-[[(2R)-2,3-dihydroxypropyl]amino]-2,10,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(NC[C@@H](O)CO)CC[C@@]3(C)[C@H]4CCC[C@H]5C(C)(C)C(C6=CC[C@](COc7ncccc7C(N)=O)(C(=O)O)CC6)=CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
• InChI: InChI=1S/C47H69N3O6/c1-29(2)32-15-22-47(50-26-31(52)27-51)24-23-44(6)36-11-8-12-37-42(3,4)34(16-18-43(37,5)35(36)17-19-45(44,7)38(32)47)30-13-20-46(21-14-30,41(54)55)28-56-40-33(39(48)53)10-9-25-49-40/h9-10,13,16,25,31-32,35-38,50-52H,1,8,11-12,14-15,17-24,26-28H2,2-7H3,(H2,48,53)(H,54,55)/t31-,32+,35+,36+,37+,38-,43-,44+,45-,46+,47+/m1/s1
• InChIKey: AYTNWXONJIDPCD-AFLMNIATSA-N
• XLogP: 8.02
• TPSA: 155.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.08
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]-4-[(1S,2S,5S,8R,9R,10R,13S,14R,19R)-5-[[(2R)-2,3-dihydroxypropyl]amino]-2,10,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of (1R)-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]-4-[(1S,2S,5S,8R,9R,10R,13S,14R,19R)-5-[[(2R)-2,3-dihydroxypropyl]amino]-2,10,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]cyclohex-3-ene-1-carboxylic acid (CID 157273077) is (1R)-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]-4-[(1S,2S,5S,8R,9R,10R,13S,14R,19R)-5-[[(2R)-2,3-dihydroxypropyl]amino]-2,10,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for (1R)-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]-4-[(1S,2S,5S,8R,9R,10R,13S,14R,19R)-5-[[(2R)-2,3-dihydroxypropyl]amino]-2,10,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for (1R)-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]-4-[(1S,2S,5S,8R,9R,10R,13S,14R,19R)-5-[[(2R)-2,3-dihydroxypropyl]amino]-2,10,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]cyclohex-3-ene-1-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(NC[C@@H](O)CO)CC[C@@]3(C)[C@H]4CCC[C@H]5C(C)(C)C(C6=CC[C@](COc7ncccc7C(N)=O)(C(=O)O)CC6)=CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12.

What is the InChIKey of (1R)-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]-4-[(1S,2S,5S,8R,9R,10R,13S,14R,19R)-5-[[(2R)-2,3-dihydroxypropyl]amino]-2,10,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is AYTNWXONJIDPCD-AFLMNIATSA-N. The full InChI is InChI=1S/C47H69N3O6/c1-29(2)32-15-22-47(50-26-31(52)27-51)24-23-44(6)36-11-8-12-37-42(3,4)34(16-18-43(37,5)35(36)17-19-45(44,7)38(32)47)30-13-20-46(21-14-30,41(54)55)28-56-40-33(39(48)53)10-9-25-49-40/h9-10,13,16,25,31-32,35-38,50-52H,1,8,11-12,14-15,17-24,26-28H2,2-7H3,(H2,48,53)(H,54,55)/t31-,32+,35+,36+,37+,38-,43-,44+,45-,46+,47+/m1/s1.

What are the key properties of (1R)-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]-4-[(1S,2S,5S,8R,9R,10R,13S,14R,19R)-5-[[(2R)-2,3-dihydroxypropyl]amino]-2,10,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]cyclohex-3-ene-1-carboxylic acid?

(1R)-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]-4-[(1S,2S,5S,8R,9R,10R,13S,14R,19R)-5-[[(2R)-2,3-dihydroxypropyl]amino]-2,10,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 772.08 g/mol, XLogP of 8.02, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]-4-[(1S,2S,5S,8R,9R,10R,13S,14R,19R)-5-[[(2R)-2,3-dihydroxypropyl]amino]-2,10,14,18,18-pentamethyl-8-prop-1-en-2-yl-17-pentacyclo[11.9.0.02,10.05,9.014,19]docos-16-enyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 157273077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).