2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid

C54H82N2O8 — CID 102361211

IUPAC2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCCCCCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)c5ccccc5C(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIInChI=1S/C54H82N2O8/c1-35(2)44(46(60)61)56-43(57)22-16-14-12-10-11-13-15-19-33-55-48(63)54-31-29-49(3,4)34-39(54)38-23-24-41-51(7)27-26-42(64-47(62)37-21-18-17-20-36(37)45(58)59)50(5,6)40(51)25-28-53(41,9)52(38,8)30-32-54/h17-18,20-21,23,35,39-42,44H,10-16,19,22,24-34H2,1-9H3,(H,55,63)(H,56,57)(H,58,59)(H,60,61)/t39-,40-,41+,42-,44-,51-,52+,53+,54-/m0/s1
InChIKeyYOBBOWQPANGIMJ-KDJVOHBRSA-N
MW887.26 g/mol
LogP11.56
Rot. Bonds18

About 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid

2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid (PubChem CID 102361211) has the molecular formula C54H82N2O8 and a molecular weight of 887.26 g/mol. Its IUPAC name is 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid
PubChem CID102361211
Molecular FormulaC54H82N2O8
Molecular Weight887.26 g/mol
Exact Mass886.61
IUPAC Name2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCCCCCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)c5ccccc5C(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIInChI=1S/C54H82N2O8/c1-35(2)44(46(60)61)56-43(57)22-16-14-12-10-11-13-15-19-33-55-48(63)54-31-29-49(3,4)34-39(54)38-23-24-41-51(7)27-26-42(64-47(62)37-21-18-17-20-36(37)45(58)59)50(5,6)40(51)25-28-53(41,9)52(38,8)30-32-54/h17-18,20-21,23,35,39-42,44H,10-16,19,22,24-34H2,1-9H3,(H,55,63)(H,56,57)(H,58,59)(H,60,61)/t39-,40-,41+,42-,44-,51-,52+,53+,54-/m0/s1
InChIKeyYOBBOWQPANGIMJ-KDJVOHBRSA-N
XLogP11.56
TPSA159.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.26
LogP ≤ 511.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid?
The IUPAC name of 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid (CID 102361211) is 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid?
The canonical SMILES for 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid is CC(C)[C@H](NC(=O)CCCCCCCCCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)c5ccccc5C(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O.
What is the InChIKey of 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid?
The InChIKey is YOBBOWQPANGIMJ-KDJVOHBRSA-N. The full InChI is InChI=1S/C54H82N2O8/c1-35(2)44(46(60)61)56-43(57)22-16-14-12-10-11-13-15-19-33-55-48(63)54-31-29-49(3,4)34-39(54)38-23-24-41-51(7)27-26-42(64-47(62)37-21-18-17-20-36(37)45(58)59)50(5,6)40(51)25-28-53(41,9)52(38,8)30-32-54/h17-18,20-21,23,35,39-42,44H,10-16,19,22,24-34H2,1-9H3,(H,55,63)(H,56,57)(H,58,59)(H,60,61)/t39-,40-,41+,42-,44-,51-,52+,53+,54-/m0/s1.
What are the key properties of 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid?
2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid has a molecular weight of 887.26 g/mol, XLogP of 11.56, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxycarbonyl]benzoic acid is sourced from PubChem (CID 102361211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).