2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-1,3-thiazole-5-carboxylic acid

C41H52N2O5S — CID 71593548

IUPAC2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)Nc3ncc(C(=O)O)s3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C41H52N2O5S/c1-23(2)26-14-19-41(35(48)43-36-42-22-29(49-36)34(46)47)21-20-39(6)28(32(26)41)12-13-31-38(5)17-15-27(24-8-10-25(11-9-24)33(44)45)37(3,4)30(38)16-18-40(31,39)7/h8-11,15,22,26,28,30-32H,1,12-14,16-21H2,2-7H3,(H,44,45)(H,46,47)(H,42,43,48)/t26-,28+,30-,31+,32+,38-,39+,40+,41-/m0/s1
InChIKeyZBAMSHSTLVXZLA-FGTRPOGWSA-N
MW684.94 g/mol
LogP9.83
Rot. Bonds6

About 2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-1,3-thiazole-5-carboxylic acid

2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 71593548) has the molecular formula C41H52N2O5S and a molecular weight of 684.94 g/mol. Its IUPAC name is 2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-1,3-thiazole-5-carboxylic acid
PubChem CID71593548
Molecular FormulaC41H52N2O5S
Molecular Weight684.94 g/mol
Exact Mass684.36
IUPAC Name2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)Nc3ncc(C(=O)O)s3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C41H52N2O5S/c1-23(2)26-14-19-41(35(48)43-36-42-22-29(49-36)34(46)47)21-20-39(6)28(32(26)41)12-13-31-38(5)17-15-27(24-8-10-25(11-9-24)33(44)45)37(3,4)30(38)16-18-40(31,39)7/h8-11,15,22,26,28,30-32H,1,12-14,16-21H2,2-7H3,(H,44,45)(H,46,47)(H,42,43,48)/t26-,28+,30-,31+,32+,38-,39+,40+,41-/m0/s1
InChIKeyZBAMSHSTLVXZLA-FGTRPOGWSA-N
XLogP9.83
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.94
LogP ≤ 59.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-1,3-thiazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-1,3-thiazole-5-carboxylic acid (CID 71593548) is 2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-1,3-thiazole-5-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)Nc3ncc(C(=O)O)s3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of 2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZBAMSHSTLVXZLA-FGTRPOGWSA-N. The full InChI is InChI=1S/C41H52N2O5S/c1-23(2)26-14-19-41(35(48)43-36-42-22-29(49-36)34(46)47)21-20-39(6)28(32(26)41)12-13-31-38(5)17-15-27(24-8-10-25(11-9-24)33(44)45)37(3,4)30(38)16-18-40(31,39)7/h8-11,15,22,26,28,30-32H,1,12-14,16-21H2,2-7H3,(H,44,45)(H,46,47)(H,42,43,48)/t26-,28+,30-,31+,32+,38-,39+,40+,41-/m0/s1.
What are the key properties of 2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-1,3-thiazole-5-carboxylic acid?
2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 684.94 g/mol, XLogP of 9.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 71593548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).