benzyl (1S,7R,13R,14R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate

C37H52O4 — CID 76685140

IUPACbenzyl (1S,7R,13R,14R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate
SMILESC=C(C)C1CCC2(C(=O)OCc3ccccc3)CC[C@]3(C)C(CCC4[C@]56CC[C@@](O)(OC5)C(C)(C)C6CC[C@]43C)C12
InChIInChI=1S/C37H52O4/c1-24(2)26-14-17-35(31(38)40-22-25-10-8-7-9-11-25)19-18-33(5)27(30(26)35)12-13-29-34(33,6)16-15-28-32(3,4)37(39)21-20-36(28,29)23-41-37/h7-11,26-30,39H,1,12-23H2,2-6H3/t26?,27?,28?,29?,30?,33-,34-,35?,36-,37-/m1/s1
InChIKeyZKNGGIKCLYOQQA-KERHMNDBSA-N
MW560.82 g/mol
LogP8.09
Rot. Bonds4

About benzyl (1S,7R,13R,14R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate

benzyl (1S,7R,13R,14R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate (PubChem CID 76685140) has the molecular formula C37H52O4 and a molecular weight of 560.82 g/mol. Its IUPAC name is benzyl (1S,7R,13R,14R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,7R,13R,14R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate
PubChem CID76685140
Molecular FormulaC37H52O4
Molecular Weight560.82 g/mol
Exact Mass560.39
IUPAC Namebenzyl (1S,7R,13R,14R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate
SMILESC=C(C)C1CCC2(C(=O)OCc3ccccc3)CC[C@]3(C)C(CCC4[C@]56CC[C@@](O)(OC5)C(C)(C)C6CC[C@]43C)C12
InChIInChI=1S/C37H52O4/c1-24(2)26-14-17-35(31(38)40-22-25-10-8-7-9-11-25)19-18-33(5)27(30(26)35)12-13-29-34(33,6)16-15-28-32(3,4)37(39)21-20-36(28,29)23-41-37/h7-11,26-30,39H,1,12-23H2,2-6H3/t26?,27?,28?,29?,30?,33-,34-,35?,36-,37-/m1/s1
InChIKeyZKNGGIKCLYOQQA-KERHMNDBSA-N
XLogP8.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.82
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (1S,7R,13R,14R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate with MolForge

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Related Compounds

2-hydroxyethyl (1S,2S,5R,6R,7R,10S,13R,14R,17R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate
CID 72793710
benzyl (1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-6-acetyl-9-(acetyloxymethyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4,7-diene-17-carboxylate
CID 118724408
benzyl (1R,3aS,5aR,5bR,7aR,8R,11aR)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 45139148
benzyl (1R,2R,13R)-17-(4-ethoxycarbonylphenyl)-1,2,14,18,18-pentamethyl-16-oxo-8-prop-1-en-2-yl-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate
CID 163793266
benzyl (1R,3aS,5aR,5bR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 144681962
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR)-9-[(3R)-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutanecarbonyl]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 58111132
CID 158321893
CID 158321893
benzyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 90338165
trans-benzyl (1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-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]-2,2-dimethylcyclobutane-1-carboxylate
CID 50923795
benzyl (1R,3aS,5aR,5bR,9R,11aR)-1-[2-(acetyloxymethyl)oxiran-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 144917844
(2E)-6-[(1R,2S,5R,6S,9R,10R,13R)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]-2-methylhepta-2,6-dienoic acid
CID 163194933
[1-(4-phenylphenyl)triazol-4-yl]methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-carboxylate
CID 127026726

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,7R,13R,14R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate?
The IUPAC name of benzyl (1S,7R,13R,14R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate (CID 76685140) is benzyl (1S,7R,13R,14R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate.
What is the SMILES notation for benzyl (1S,7R,13R,14R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate?
The canonical SMILES for benzyl (1S,7R,13R,14R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate is C=C(C)C1CCC2(C(=O)OCc3ccccc3)CC[C@]3(C)C(CCC4[C@]56CC[C@@](O)(OC5)C(C)(C)C6CC[C@]43C)C12.
What is the InChIKey of benzyl (1S,7R,13R,14R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate?
The InChIKey is ZKNGGIKCLYOQQA-KERHMNDBSA-N. The full InChI is InChI=1S/C37H52O4/c1-24(2)26-14-17-35(31(38)40-22-25-10-8-7-9-11-25)19-18-33(5)27(30(26)35)12-13-29-34(33,6)16-15-28-32(3,4)37(39)21-20-36(28,29)23-41-37/h7-11,26-30,39H,1,12-23H2,2-6H3/t26?,27?,28?,29?,30?,33-,34-,35?,36-,37-/m1/s1.
What are the key properties of benzyl (1S,7R,13R,14R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate?
benzyl (1S,7R,13R,14R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate has a molecular weight of 560.82 g/mol, XLogP of 8.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,7R,13R,14R,19R)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylate is sourced from PubChem (CID 76685140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).