(3S,5R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17S)-11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]oxolan-2-one

C38H50O5 — CID 71599469

IUPAC(3S,5R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17S)-11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]oxolan-2-one
SMILESC/C(=C\[C@H]1C[C@@H]([C@@H]2CC=C3[C@]4(C)[C@H](O)C[C@@H]5[C@](C)(CC=C6C[C@@H](c7ccccc7)OC[C@@]65C)[C@H]4CC[C@]32C)C(=O)O1)CO
InChIInChI=1S/C38H50O5/c1-23(21-39)17-26-19-27(34(41)43-26)28-11-12-30-35(28,2)16-14-31-36(3)15-13-25-18-29(24-9-7-6-8-10-24)42-22-37(25,4)32(36)20-33(40)38(30,31)5/h6-10,12-13,17,26-29,31-33,39-40H,11,14-16,18-22H2,1-5H3/b23-17+/t26-,27-,28-,29-,31+,32+,33+,35-,36+,37-,38-/m0/s1
InChIKeyYFMGTUBEDZUBRT-JQRZNMFWSA-N
MW586.81 g/mol
LogP7.11
Rot. Bonds4

About (3S,5R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17S)-11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]oxolan-2-one

(3S,5R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17S)-11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]oxolan-2-one (PubChem CID 71599469) has the molecular formula C38H50O5 and a molecular weight of 586.81 g/mol. Its IUPAC name is (3S,5R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17S)-11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]oxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17S)-11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]oxolan-2-one
PubChem CID71599469
Molecular FormulaC38H50O5
Molecular Weight586.81 g/mol
Exact Mass586.37
IUPAC Name(3S,5R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17S)-11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]oxolan-2-one
SMILESC/C(=C\[C@H]1C[C@@H]([C@@H]2CC=C3[C@]4(C)[C@H](O)C[C@@H]5[C@](C)(CC=C6C[C@@H](c7ccccc7)OC[C@@]65C)[C@H]4CC[C@]32C)C(=O)O1)CO
InChIInChI=1S/C38H50O5/c1-23(21-39)17-26-19-27(34(41)43-26)28-11-12-30-35(28,2)16-14-31-36(3)15-13-25-18-29(24-9-7-6-8-10-24)42-22-37(25,4)32(36)20-33(40)38(30,31)5/h6-10,12-13,17,26-29,31-33,39-40H,11,14-16,18-22H2,1-5H3/b23-17+/t26-,27-,28-,29-,31+,32+,33+,35-,36+,37-,38-/m0/s1
InChIKeyYFMGTUBEDZUBRT-JQRZNMFWSA-N
XLogP7.11
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.81
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,5R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17S)-11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]oxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzyl oleanolate
CID 11753144
Dichapetalin A
CID 5469156
(3R,4R,5S)-4-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-3-[(1S,2R,3R,5R,6R,9S,14S,15R,18S,19S)-3-hydroxy-2,6,14-trimethyl-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]oxolan-2-one
CID 10507803
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(2-carboxybenzoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
CID 10348668
benzyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-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 90315054
Benzyl Maslinate
CID 21599838
(1R,4aR,5R,8R,8aR)-8-(Benzoyloxy)decahydro-5-((3E)-5-hydroxy-3-methyl-3-penten-1-yl)-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylic acid
CID 44584621
3-Benzoyloxy-6-oxo-12-ursen-28-oic acid
CID 131751331
4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-benzyloxycarbonyl-1-isopropyl-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]oxy]-2,2-dimethyl-4-oxo-butanoic acid
CID 467408
5-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-benzyloxycarbonyl-1-isopropyl-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]oxy]-5-oxo-pentanoic acid
CID 467409
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(benzyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
CID 44563444
(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-(3-carboxybenzyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
CID 44563446

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17S)-11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]oxolan-2-one?
The IUPAC name of (3S,5R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17S)-11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]oxolan-2-one (CID 71599469) is (3S,5R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17S)-11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]oxolan-2-one.
What is the SMILES notation for (3S,5R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17S)-11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]oxolan-2-one?
The canonical SMILES for (3S,5R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17S)-11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]oxolan-2-one is C/C(=C\[C@H]1C[C@@H]([C@@H]2CC=C3[C@]4(C)[C@H](O)C[C@@H]5[C@](C)(CC=C6C[C@@H](c7ccccc7)OC[C@@]65C)[C@H]4CC[C@]32C)C(=O)O1)CO.
What is the InChIKey of (3S,5R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17S)-11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]oxolan-2-one?
The InChIKey is YFMGTUBEDZUBRT-JQRZNMFWSA-N. The full InChI is InChI=1S/C38H50O5/c1-23(21-39)17-26-19-27(34(41)43-26)28-11-12-30-35(28,2)16-14-31-36(3)15-13-25-18-29(24-9-7-6-8-10-24)42-22-37(25,4)32(36)20-33(40)38(30,31)5/h6-10,12-13,17,26-29,31-33,39-40H,11,14-16,18-22H2,1-5H3/b23-17+/t26-,27-,28-,29-,31+,32+,33+,35-,36+,37-,38-/m0/s1.
What are the key properties of (3S,5R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17S)-11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]oxolan-2-one?
(3S,5R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17S)-11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]oxolan-2-one has a molecular weight of 586.81 g/mol, XLogP of 7.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17S)-11-hydroxy-1,5,10,14-tetramethyl-17-phenyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]oxolan-2-one is sourced from PubChem (CID 71599469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).