methyl (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,6S)-2-hydroxy-6-prop-1-en-2-yloxan-3-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate

C31H48O6 — CID 10768193

IUPACmethyl (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,6S)-2-hydroxy-6-prop-1-en-2-yloxan-3-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
SMILESC=C(C)[C@@H]1CCC([C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@](C)(C(=O)OC)[C@@H](O)C[C@H](O)[C@@]56C[C@@]46CC[C@]23C)[C@@H](O)O1
InChIInChI=1S/C31H48O6/c1-17(2)20-8-7-18(25(34)37-20)19-11-12-28(4)21-9-10-22-29(5,26(35)36-6)23(32)15-24(33)31(22)16-30(21,31)14-13-27(19,28)3/h18-25,32-34H,1,7-16H2,2-6H3/t18?,19-,20+,21+,22+,23+,24+,25+,27-,28+,29+,30+,31-/m1/s1
InChIKeyHILQVBZZVYEWGG-YAMIAEFOSA-N
MW516.72 g/mol
LogP4.60
Rot. Bonds3

About methyl (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,6S)-2-hydroxy-6-prop-1-en-2-yloxan-3-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate

methyl (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,6S)-2-hydroxy-6-prop-1-en-2-yloxan-3-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate (PubChem CID 10768193) has the molecular formula C31H48O6 and a molecular weight of 516.72 g/mol. Its IUPAC name is methyl (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,6S)-2-hydroxy-6-prop-1-en-2-yloxan-3-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,6S)-2-hydroxy-6-prop-1-en-2-yloxan-3-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
PubChem CID10768193
Molecular FormulaC31H48O6
Molecular Weight516.72 g/mol
Exact Mass516.35
IUPAC Namemethyl (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,6S)-2-hydroxy-6-prop-1-en-2-yloxan-3-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
SMILESC=C(C)[C@@H]1CCC([C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@](C)(C(=O)OC)[C@@H](O)C[C@H](O)[C@@]56C[C@@]46CC[C@]23C)[C@@H](O)O1
InChIInChI=1S/C31H48O6/c1-17(2)20-8-7-18(25(34)37-20)19-11-12-28(4)21-9-10-22-29(5,26(35)36-6)23(32)15-24(33)31(22)16-30(21,31)14-13-27(19,28)3/h18-25,32-34H,1,7-16H2,2-6H3/t18?,19-,20+,21+,22+,23+,24+,25+,27-,28+,29+,30+,31-/m1/s1
InChIKeyHILQVBZZVYEWGG-YAMIAEFOSA-N
XLogP4.60
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.72
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,6S)-2-hydroxy-6-prop-1-en-2-yloxan-3-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate with MolForge

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Related Compounds

methyl 4,6-dihydroxy-7,12,16-trimethyl-15-(6-methyl-1,5-dioxohept-6-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
CID 85277413
(1S,3S,4S,6S,7S,8S,11S,12S,15R,16R)-15-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 164769817
(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 162927598
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,11S,12S,15S,16R)-15-[(2S,5S)-2,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
CID 10818476
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(1S)-1-[(2R,4S,5S)-4-hydroxy-5-methoxy-4-propan-2-yloxolan-2-yl]ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
CID 163009328
[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3R,4R,6S,7S,8R,11R,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2S,3R,5S)-3,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
CID 162823156
(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-15-[(2S,3S,5R)-3,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
CID 162942678
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,14R,15R,16R)-4,6,14-trihydroxy-15-[(2R,5R)-5-hydroxy-6-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
CID 162852418
methyl (5bR,11aR)-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 5319516
methyl (1R,3aS,5aR,5bR,9S,11aR)-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 59419534
15-(7,7-dimethyl-6-oxabicyclo[3.2.1]octan-4-yl)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one
CID 74348235
(1S,3S,6R,8R,11S,12S,15R,16R)-15-[(1R,4R,5R)-7,7-dimethyl-6-oxabicyclo[3.2.1]octan-4-yl]-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-5-one
CID 24896937

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,6S)-2-hydroxy-6-prop-1-en-2-yloxan-3-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate?
The IUPAC name of methyl (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,6S)-2-hydroxy-6-prop-1-en-2-yloxan-3-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate (CID 10768193) is methyl (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,6S)-2-hydroxy-6-prop-1-en-2-yloxan-3-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate.
What is the SMILES notation for methyl (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,6S)-2-hydroxy-6-prop-1-en-2-yloxan-3-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate?
The canonical SMILES for methyl (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,6S)-2-hydroxy-6-prop-1-en-2-yloxan-3-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate is C=C(C)[C@@H]1CCC([C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@](C)(C(=O)OC)[C@@H](O)C[C@H](O)[C@@]56C[C@@]46CC[C@]23C)[C@@H](O)O1.
What is the InChIKey of methyl (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,6S)-2-hydroxy-6-prop-1-en-2-yloxan-3-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate?
The InChIKey is HILQVBZZVYEWGG-YAMIAEFOSA-N. The full InChI is InChI=1S/C31H48O6/c1-17(2)20-8-7-18(25(34)37-20)19-11-12-28(4)21-9-10-22-29(5,26(35)36-6)23(32)15-24(33)31(22)16-30(21,31)14-13-27(19,28)3/h18-25,32-34H,1,7-16H2,2-6H3/t18?,19-,20+,21+,22+,23+,24+,25+,27-,28+,29+,30+,31-/m1/s1.
What are the key properties of methyl (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,6S)-2-hydroxy-6-prop-1-en-2-yloxan-3-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate?
methyl (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,6S)-2-hydroxy-6-prop-1-en-2-yloxan-3-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate has a molecular weight of 516.72 g/mol, XLogP of 4.60, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,6S)-2-hydroxy-6-prop-1-en-2-yloxan-3-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate is sourced from PubChem (CID 10768193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).