2-[[[(1S,3aS,5aR,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid

C44H65NO7 — CID 145477818

IUPAC2-[[[(1S,3aS,5aR,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid
SMILESCC(C)C1CC[C@]2(C(=O)NCc3ccccc3C(=O)O)CC[C@]3(C)C(CCC4C3(C)CCC3C(C)(C)C(OC(=O)CC(C)(C)C(=O)O)CC[C@@]34C)C12
InChIInChI=1S/C44H65NO7/c1-26(2)28-16-21-44(37(49)45-25-27-12-10-11-13-29(27)36(47)48)23-22-42(8)30(35(28)44)14-15-32-41(7)19-18-33(52-34(46)24-39(3,4)38(50)51)40(5,6)31(41)17-20-43(32,42)9/h10-13,26,28,30-33,35H,14-25H2,1-9H3,(H,45,49)(H,47,48)(H,50,51)/t28?,30?,31?,32?,33?,35?,41-,42+,43?,44-/m0/s1
InChIKeySJYWCPFGCNIVOR-IQDVBFBOSA-N
MW720.00 g/mol
LogP9.15
Rot. Bonds9

About 2-[[[(1S,3aS,5aR,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid

2-[[[(1S,3aS,5aR,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid (PubChem CID 145477818) has the molecular formula C44H65NO7 and a molecular weight of 720.00 g/mol. Its IUPAC name is 2-[[[(1S,3aS,5aR,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[(1S,3aS,5aR,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid
PubChem CID145477818
Molecular FormulaC44H65NO7
Molecular Weight720.00 g/mol
Exact Mass719.48
IUPAC Name2-[[[(1S,3aS,5aR,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid
SMILESCC(C)C1CC[C@]2(C(=O)NCc3ccccc3C(=O)O)CC[C@]3(C)C(CCC4C3(C)CCC3C(C)(C)C(OC(=O)CC(C)(C)C(=O)O)CC[C@@]34C)C12
InChIInChI=1S/C44H65NO7/c1-26(2)28-16-21-44(37(49)45-25-27-12-10-11-13-29(27)36(47)48)23-22-42(8)30(35(28)44)14-15-32-41(7)19-18-33(52-34(46)24-39(3,4)38(50)51)40(5,6)31(41)17-20-43(32,42)9/h10-13,26,28,30-33,35H,14-25H2,1-9H3,(H,45,49)(H,47,48)(H,50,51)/t28?,30?,31?,32?,33?,35?,41-,42+,43?,44-/m0/s1
InChIKeySJYWCPFGCNIVOR-IQDVBFBOSA-N
XLogP9.15
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.00
LogP ≤ 59.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[[(1S,3aS,5aR,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

2-[[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid
CID 15940458
4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2-methoxyphenyl)methylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 44571606
2-[[[(5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]-5-fluorobenzoic acid
CID 146735438
trans-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 66859993
3-[[[9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]pyridine-2-carboxylic acid
CID 75074020
2-[[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]pyridine-3-carboxylic acid
CID 44571624
7-[[2-[[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]heptanoic acid
CID 24993486
4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(pyridin-4-ylmethylcarbamoyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 59783364
4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(furan-3-ylmethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 15940756
2-[(1R,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]benzoic acid
CID 89026382
4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(carboxymethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
CID 71510910
2-[[(1S,3aS,5aR,5bR,9R,11aR)-5a,5b,8,8,11a-pentamethyl-9-pentanoyloxy-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]acetic acid
CID 142543424

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S,3aS,5aR,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[[(1S,3aS,5aR,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid (CID 145477818) is 2-[[[(1S,3aS,5aR,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[(1S,3aS,5aR,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[[(1S,3aS,5aR,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid is CC(C)C1CC[C@]2(C(=O)NCc3ccccc3C(=O)O)CC[C@]3(C)C(CCC4C3(C)CCC3C(C)(C)C(OC(=O)CC(C)(C)C(=O)O)CC[C@@]34C)C12.
What is the InChIKey of 2-[[[(1S,3aS,5aR,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid?
The InChIKey is SJYWCPFGCNIVOR-IQDVBFBOSA-N. The full InChI is InChI=1S/C44H65NO7/c1-26(2)28-16-21-44(37(49)45-25-27-12-10-11-13-29(27)36(47)48)23-22-42(8)30(35(28)44)14-15-32-41(7)19-18-33(52-34(46)24-39(3,4)38(50)51)40(5,6)31(41)17-20-43(32,42)9/h10-13,26,28,30-33,35H,14-25H2,1-9H3,(H,45,49)(H,47,48)(H,50,51)/t28?,30?,31?,32?,33?,35?,41-,42+,43?,44-/m0/s1.
What are the key properties of 2-[[[(1S,3aS,5aR,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid?
2-[[[(1S,3aS,5aR,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid has a molecular weight of 720.00 g/mol, XLogP of 9.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S,3aS,5aR,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 145477818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).