(1R)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR)-3a-(1-carboxyethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C38H59NO7 — CID 70805481

IUPAC(1R)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR)-3a-(1-carboxyethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC(NC(=O)[C@]12CCCC1C1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)C5C[C@@H](C(=O)O)C5(C)C)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIInChI=1S/C38H59NO7/c1-21(29(40)41)39-32(45)38-15-9-10-23(38)22-11-12-27-35(6)16-14-28(46-31(44)25-20-24(30(42)43)33(25,2)3)34(4,5)26(35)13-17-37(27,8)36(22,7)18-19-38/h21-28H,9-20H2,1-8H3,(H,39,45)(H,40,41)(H,42,43)/t21?,22?,23?,24-,25?,26-,27+,28-,35-,36+,37+,38-/m0/s1
InChIKeyYXVQYWNVMNPXJM-HPOOIAQHSA-N
MW641.89 g/mol
LogP7.09
Rot. Bonds6

About (1R)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR)-3a-(1-carboxyethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

(1R)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR)-3a-(1-carboxyethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 70805481) has the molecular formula C38H59NO7 and a molecular weight of 641.89 g/mol. Its IUPAC name is (1R)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR)-3a-(1-carboxyethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR)-3a-(1-carboxyethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID70805481
Molecular FormulaC38H59NO7
Molecular Weight641.89 g/mol
Exact Mass641.43
IUPAC Name(1R)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR)-3a-(1-carboxyethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC(NC(=O)[C@]12CCCC1C1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)C5C[C@@H](C(=O)O)C5(C)C)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIInChI=1S/C38H59NO7/c1-21(29(40)41)39-32(45)38-15-9-10-23(38)22-11-12-27-35(6)16-14-28(46-31(44)25-20-24(30(42)43)33(25,2)3)34(4,5)26(35)13-17-37(27,8)36(22,7)18-19-38/h21-28H,9-20H2,1-8H3,(H,39,45)(H,40,41)(H,42,43)/t21?,22?,23?,24-,25?,26-,27+,28-,35-,36+,37+,38-/m0/s1
InChIKeyYXVQYWNVMNPXJM-HPOOIAQHSA-N
XLogP7.09
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.89
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR)-3a-(1-carboxyethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid with MolForge

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Related Compounds

3-[[3a-[7-(2-methoxyethoxy)heptylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 123667428
cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 126542187
cis-(1R,3S)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-cyclopropyl-3a-[[(1R,3S)-3-(4-dimethylphosphoryloxypiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 118047302
cis-(1R,3S)-3-[[(1R,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-[(2S)-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 145237888
cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1S,3R)-3-(4-ethylpiperazine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 163887930
cis-(1R,3S)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129126713
cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-3a-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129096331
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
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR)-9-[3-(tert-butylcarbamoyl)-2,2-dimethylcyclobutanecarbonyl]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-carboxylic acid
CID 50925141
cis-(1S,3R)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S,3S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxybutyl]amino]-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]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 168784671
cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-hydroxypropyl]amino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 154680406
cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[[3-(cyclohexylamino)-2,2-dimethyl-3-oxopropanoyl]amino]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 134260028

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR)-3a-(1-carboxyethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of (1R)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR)-3a-(1-carboxyethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 70805481) is (1R)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR)-3a-(1-carboxyethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for (1R)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR)-3a-(1-carboxyethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for (1R)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR)-3a-(1-carboxyethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is CC(NC(=O)[C@]12CCCC1C1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)C5C[C@@H](C(=O)O)C5(C)C)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O.
What is the InChIKey of (1R)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR)-3a-(1-carboxyethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is YXVQYWNVMNPXJM-HPOOIAQHSA-N. The full InChI is InChI=1S/C38H59NO7/c1-21(29(40)41)39-32(45)38-15-9-10-23(38)22-11-12-27-35(6)16-14-28(46-31(44)25-20-24(30(42)43)33(25,2)3)34(4,5)26(35)13-17-37(27,8)36(22,7)18-19-38/h21-28H,9-20H2,1-8H3,(H,39,45)(H,40,41)(H,42,43)/t21?,22?,23?,24-,25?,26-,27+,28-,35-,36+,37+,38-/m0/s1.
What are the key properties of (1R)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR)-3a-(1-carboxyethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
(1R)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR)-3a-(1-carboxyethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 641.89 g/mol, XLogP of 7.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR)-3a-(1-carboxyethylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 70805481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).