(1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2,3-dihydroxypropylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid

C46H67N3O6 — CID 137442258

About (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2,3-dihydroxypropylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid

(1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2,3-dihydroxypropylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 137442258) has the molecular formula C46H67N3O6 and a molecular weight of 758.06 g/mol. Its IUPAC name is (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2,3-dihydroxypropylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2,3-dihydroxypropylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 137442258
• Molecular Formula: C46H67N3O6
• Molecular Weight: 758.06 g/mol
• Exact Mass: 757.50
• IUPAC Name: (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2,3-dihydroxypropylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCC(O)CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](COc7ncccc7C(N)=O)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C46H67N3O6/c1-28(2)31-14-21-46(49-25-30(51)26-50)23-22-43(6)34(37(31)46)10-11-36-42(5)17-15-33(41(3,4)35(42)16-18-44(36,43)7)29-12-19-45(20-13-29,40(53)54)27-55-39-32(38(47)52)9-8-24-48-39/h8-9,12,15,24,30-31,34-37,49-51H,1,10-11,13-14,16-23,25-27H2,2-7H3,(H2,47,52)(H,53,54)/t30?,31-,34+,35-,36+,37+,42-,43+,44+,45-,46-/m0/s1
• InChIKey: CCKNVLRLCXAYQD-DLANMKLDSA-N
• XLogP: 7.63
• TPSA: 155.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.06
LogP ≤ 5	7.63
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)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2,3-dihydroxypropylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2,3-dihydroxypropylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid (CID 137442258) is (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2,3-dihydroxypropylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2,3-dihydroxypropylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2,3-dihydroxypropylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(NCC(O)CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](COc7ncccc7C(N)=O)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2,3-dihydroxypropylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is CCKNVLRLCXAYQD-DLANMKLDSA-N. The full InChI is InChI=1S/C46H67N3O6/c1-28(2)31-14-21-46(49-25-30(51)26-50)23-22-43(6)34(37(31)46)10-11-36-42(5)17-15-33(41(3,4)35(42)16-18-44(36,43)7)29-12-19-45(20-13-29,40(53)54)27-55-39-32(38(47)52)9-8-24-48-39/h8-9,12,15,24,30-31,34-37,49-51H,1,10-11,13-14,16-23,25-27H2,2-7H3,(H2,47,52)(H,53,54)/t30?,31-,34+,35-,36+,37+,42-,43+,44+,45-,46-/m0/s1.

What are the key properties of (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2,3-dihydroxypropylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

(1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2,3-dihydroxypropylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 758.06 g/mol, XLogP of 7.63, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(2,3-dihydroxypropylamino)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-carbamoyl-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 137442258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).