2-[[(3S,4R,6aR,6bS,8aS,12aS,14bR)-3-(carboxymethylcarbamoyloxy)-8a-(cyclohexa-1,3-dien-1-ylmethoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxycarbonylamino]acetic acid

C43H62N2O10 — CID 145196485

About 2-[[(3S,4R,6aR,6bS,8aS,12aS,14bR)-3-(carboxymethylcarbamoyloxy)-8a-(cyclohexa-1,3-dien-1-ylmethoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxycarbonylamino]acetic acid

2-[[(3S,4R,6aR,6bS,8aS,12aS,14bR)-3-(carboxymethylcarbamoyloxy)-8a-(cyclohexa-1,3-dien-1-ylmethoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxycarbonylamino]acetic acid (PubChem CID 145196485) has the molecular formula C43H62N2O10 and a molecular weight of 766.97 g/mol. Its IUPAC name is 2-[[(3S,4R,6aR,6bS,8aS,12aS,14bR)-3-(carboxymethylcarbamoyloxy)-8a-(cyclohexa-1,3-dien-1-ylmethoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxycarbonylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(3S,4R,6aR,6bS,8aS,12aS,14bR)-3-(carboxymethylcarbamoyloxy)-8a-(cyclohexa-1,3-dien-1-ylmethoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxycarbonylamino]acetic acid
• PubChem CID: 145196485
• Molecular Formula: C43H62N2O10
• Molecular Weight: 766.97 g/mol
• Exact Mass: 766.44
• IUPAC Name: 2-[[(3S,4R,6aR,6bS,8aS,12aS,14bR)-3-(carboxymethylcarbamoyloxy)-8a-(cyclohexa-1,3-dien-1-ylmethoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxycarbonylamino]acetic acid
• SMILES: CC1(C)CC[C@]2(C(=O)OCC3=CC=CCC3)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)NCC(=O)O)[C@@](C)(COC(=O)NCC(=O)O)C5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C43H62N2O10/c1-38(2)18-20-43(35(50)53-25-27-10-8-7-9-11-27)21-19-41(5)28(29(43)22-38)12-13-31-39(3)16-15-32(55-37(52)45-24-34(48)49)40(4,30(39)14-17-42(31,41)6)26-54-36(51)44-23-33(46)47/h7-8,10,12,29-32H,9,11,13-26H2,1-6H3,(H,44,51)(H,45,52)(H,46,47)(H,48,49)/t29-,30?,31?,32-,39-,40-,41+,42+,43-/m0/s1
• InChIKey: UTBXHLNWPLMKPS-ZXSIMTLASA-N
• XLogP: 7.58
• TPSA: 177.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.97
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R,6aR,6bS,8aS,12aS,14bR)-3-(carboxymethylcarbamoyloxy)-8a-(cyclohexa-1,3-dien-1-ylmethoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxycarbonylamino]acetic acid?

The IUPAC name of 2-[[(3S,4R,6aR,6bS,8aS,12aS,14bR)-3-(carboxymethylcarbamoyloxy)-8a-(cyclohexa-1,3-dien-1-ylmethoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxycarbonylamino]acetic acid (CID 145196485) is 2-[[(3S,4R,6aR,6bS,8aS,12aS,14bR)-3-(carboxymethylcarbamoyloxy)-8a-(cyclohexa-1,3-dien-1-ylmethoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxycarbonylamino]acetic acid.

What is the SMILES notation for 2-[[(3S,4R,6aR,6bS,8aS,12aS,14bR)-3-(carboxymethylcarbamoyloxy)-8a-(cyclohexa-1,3-dien-1-ylmethoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxycarbonylamino]acetic acid?

The canonical SMILES for 2-[[(3S,4R,6aR,6bS,8aS,12aS,14bR)-3-(carboxymethylcarbamoyloxy)-8a-(cyclohexa-1,3-dien-1-ylmethoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxycarbonylamino]acetic acid is CC1(C)CC[C@]2(C(=O)OCC3=CC=CCC3)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)NCC(=O)O)[C@@](C)(COC(=O)NCC(=O)O)C5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of 2-[[(3S,4R,6aR,6bS,8aS,12aS,14bR)-3-(carboxymethylcarbamoyloxy)-8a-(cyclohexa-1,3-dien-1-ylmethoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxycarbonylamino]acetic acid?

The InChIKey is UTBXHLNWPLMKPS-ZXSIMTLASA-N. The full InChI is InChI=1S/C43H62N2O10/c1-38(2)18-20-43(35(50)53-25-27-10-8-7-9-11-27)21-19-41(5)28(29(43)22-38)12-13-31-39(3)16-15-32(55-37(52)45-24-34(48)49)40(4,30(39)14-17-42(31,41)6)26-54-36(51)44-23-33(46)47/h7-8,10,12,29-32H,9,11,13-26H2,1-6H3,(H,44,51)(H,45,52)(H,46,47)(H,48,49)/t29-,30?,31?,32-,39-,40-,41+,42+,43-/m0/s1.

What are the key properties of 2-[[(3S,4R,6aR,6bS,8aS,12aS,14bR)-3-(carboxymethylcarbamoyloxy)-8a-(cyclohexa-1,3-dien-1-ylmethoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxycarbonylamino]acetic acid?

2-[[(3S,4R,6aR,6bS,8aS,12aS,14bR)-3-(carboxymethylcarbamoyloxy)-8a-(cyclohexa-1,3-dien-1-ylmethoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxycarbonylamino]acetic acid has a molecular weight of 766.97 g/mol, XLogP of 7.58, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,4R,6aR,6bS,8aS,12aS,14bR)-3-(carboxymethylcarbamoyloxy)-8a-(cyclohexa-1,3-dien-1-ylmethoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxycarbonylamino]acetic acid is sourced from PubChem (CID 145196485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).