(2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(1S,2S,3S,5S,6S,7R,9R,11S,12S,15R,16S)-3,6,14-trihydroxy-2,16-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one

C34H52O13 — CID 101231933

IUPAC(2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(1S,2S,3S,5S,6S,7R,9R,11S,12S,15R,16S)-3,6,14-trihydroxy-2,16-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one
SMILESCC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2C(O)C[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@H](O)[C@]6(C)[C@H]4CC[C@]23C)C1
InChIInChI=1S/C34H52O13/c1-13-7-20(44-30(43)16(13)11-35)14(2)25-19(37)9-18-15-8-24-34(47-24)29(42)21(45-31-28(41)27(40)26(39)22(12-36)46-31)10-23(38)33(34,4)17(15)5-6-32(18,25)3/h14-15,17-29,31,35-42H,5-12H2,1-4H3/t14-,15-,17+,18+,19?,20-,21+,22-,23+,24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m1/s1
InChIKeyHSRAUHLTIDICJW-LWFKMPOWSA-N
MW668.78 g/mol
LogP-0.87
Rot. Bonds6

About (2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(1S,2S,3S,5S,6S,7R,9R,11S,12S,15R,16S)-3,6,14-trihydroxy-2,16-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one

(2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(1S,2S,3S,5S,6S,7R,9R,11S,12S,15R,16S)-3,6,14-trihydroxy-2,16-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one (PubChem CID 101231933) has the molecular formula C34H52O13 and a molecular weight of 668.78 g/mol. Its IUPAC name is (2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(1S,2S,3S,5S,6S,7R,9R,11S,12S,15R,16S)-3,6,14-trihydroxy-2,16-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(1S,2S,3S,5S,6S,7R,9R,11S,12S,15R,16S)-3,6,14-trihydroxy-2,16-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one
PubChem CID101231933
Molecular FormulaC34H52O13
Molecular Weight668.78 g/mol
Exact Mass668.34
IUPAC Name(2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(1S,2S,3S,5S,6S,7R,9R,11S,12S,15R,16S)-3,6,14-trihydroxy-2,16-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one
SMILESCC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2C(O)C[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@H](O)[C@]6(C)[C@H]4CC[C@]23C)C1
InChIInChI=1S/C34H52O13/c1-13-7-20(44-30(43)16(13)11-35)14(2)25-19(37)9-18-15-8-24-34(47-24)29(42)21(45-31-28(41)27(40)26(39)22(12-36)46-31)10-23(38)33(34,4)17(15)5-6-32(18,25)3/h14-15,17-29,31,35-42H,5-12H2,1-4H3/t14-,15-,17+,18+,19?,20-,21+,22-,23+,24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m1/s1
InChIKeyHSRAUHLTIDICJW-LWFKMPOWSA-N
XLogP-0.87
TPSA219.13 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.78
LogP ≤ 5-0.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'saponine_derivative', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(1S,2S,3S,5S,6S,7R,9R,11S,12S,15R,16S)-3,6,14-trihydroxy-2,16-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one with MolForge

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Related Compounds

2-[(1R)-1-[(7S,9S,10S,14R)-5,9-dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 146771938
(2S)-2-[(1R)-1-[(1R,3S,8S,9R,10S,13R,14S,17S)-1-hydroxy-10,13-dimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 162968656
(2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2R,4R,5S)-3,4,5-trihydroxy-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 171051475
(2R,5S,6S,7R,9R,16S)-5,6-dihydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 11409195
(1S,2R,6S,7R,9R,11R,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 162938497
(1S,2R,6S,7R,9R,11S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 5287384
(1R,2R,6S,7R,9R,11R,12S,15S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 163048254
(2R,6R,7R,9R,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 58443792
(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S,18S)-6,18-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 56926116
2-[1-[5,9-dihydroxy-10,14-dimethyl-7-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 163025782
(2R,5S,6R,7R,9R,16S)-5-ethylsulfanyl-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 163322625
(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-4-pyrimidin-2-yl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 176969832

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(1S,2S,3S,5S,6S,7R,9R,11S,12S,15R,16S)-3,6,14-trihydroxy-2,16-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(1S,2S,3S,5S,6S,7R,9R,11S,12S,15R,16S)-3,6,14-trihydroxy-2,16-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one (CID 101231933) is (2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(1S,2S,3S,5S,6S,7R,9R,11S,12S,15R,16S)-3,6,14-trihydroxy-2,16-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(1S,2S,3S,5S,6S,7R,9R,11S,12S,15R,16S)-3,6,14-trihydroxy-2,16-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(1S,2S,3S,5S,6S,7R,9R,11S,12S,15R,16S)-3,6,14-trihydroxy-2,16-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one is CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2C(O)C[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C[C@H](O)[C@]6(C)[C@H]4CC[C@]23C)C1.
What is the InChIKey of (2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(1S,2S,3S,5S,6S,7R,9R,11S,12S,15R,16S)-3,6,14-trihydroxy-2,16-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one?
The InChIKey is HSRAUHLTIDICJW-LWFKMPOWSA-N. The full InChI is InChI=1S/C34H52O13/c1-13-7-20(44-30(43)16(13)11-35)14(2)25-19(37)9-18-15-8-24-34(47-24)29(42)21(45-31-28(41)27(40)26(39)22(12-36)46-31)10-23(38)33(34,4)17(15)5-6-32(18,25)3/h14-15,17-29,31,35-42H,5-12H2,1-4H3/t14-,15-,17+,18+,19?,20-,21+,22-,23+,24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m1/s1.
What are the key properties of (2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(1S,2S,3S,5S,6S,7R,9R,11S,12S,15R,16S)-3,6,14-trihydroxy-2,16-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one?
(2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(1S,2S,3S,5S,6S,7R,9R,11S,12S,15R,16S)-3,6,14-trihydroxy-2,16-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one has a molecular weight of 668.78 g/mol, XLogP of -0.87, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(1S,2S,3S,5S,6S,7R,9R,11S,12S,15R,16S)-3,6,14-trihydroxy-2,16-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 101231933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).