(2R)-4,5-dimethyl-2-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,7,9-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one

C28H42O6 — CID 23266171

IUPAC(2R)-4,5-dimethyl-2-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,7,9-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one
SMILESCC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]23C)C1
InChIInChI=1S/C28H42O6/c1-13-10-20(33-25(31)14(13)2)15(3)17-6-7-18-22-19(8-9-26(17,18)4)27(5)21(30)11-16(29)12-28(27,32)24-23(22)34-24/h15-24,29-30,32H,6-12H2,1-5H3/t15-,16-,17+,18-,19-,20+,21-,22-,23-,24-,26+,27-,28-/m0/s1
InChIKeyKKJFBZYVMWSSOY-DLMIMKPCSA-N
MW474.64 g/mol
LogP3.37
Rot. Bonds2

About (2R)-4,5-dimethyl-2-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,7,9-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one

(2R)-4,5-dimethyl-2-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,7,9-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one (PubChem CID 23266171) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is (2R)-4,5-dimethyl-2-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,7,9-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-4,5-dimethyl-2-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,7,9-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one
PubChem CID23266171
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name(2R)-4,5-dimethyl-2-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,7,9-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one
SMILESCC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]23C)C1
InChIInChI=1S/C28H42O6/c1-13-10-20(33-25(31)14(13)2)15(3)17-6-7-18-22-19(8-9-26(17,18)4)27(5)21(30)11-16(29)12-28(27,32)24-23(22)34-24/h15-24,29-30,32H,6-12H2,1-5H3/t15-,16-,17+,18-,19-,20+,21-,22-,23-,24-,26+,27-,28-/m0/s1
InChIKeyKKJFBZYVMWSSOY-DLMIMKPCSA-N
XLogP3.37
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-4,5-dimethyl-2-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,7,9-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one with MolForge

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Related Compounds

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
(5R,10R,14R)-15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 146159231
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
(1S,2S,4S,5R,10R,11S,13S,14R,15R,18S)-15-[(1S)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 163061407
(1S,2S,4S,5R,10R,11S,14R,15R,18S)-15-[(1S)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-ene-9,13-dione
CID 91809632
15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-2,6-dihydroxy-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 123624509
[17-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 163011498
(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
CID 15280784
(1S,2S,4S,5S,10R,11S,14S,15S,18S)-5-hydroxy-15-[(1R)-1-[(2S,3R)-3-hydroxy-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 163042407
2-[1-(1,3-dihydroxy-10,13-dimethyl-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 72999858
(2S)-2-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 162881857
2-[1-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 14102734

Frequently Asked Questions

What is the IUPAC name of (2R)-4,5-dimethyl-2-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,7,9-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-4,5-dimethyl-2-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,7,9-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one (CID 23266171) is (2R)-4,5-dimethyl-2-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,7,9-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-4,5-dimethyl-2-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,7,9-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-4,5-dimethyl-2-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,7,9-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one is CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]23C)C1.
What is the InChIKey of (2R)-4,5-dimethyl-2-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,7,9-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one?
The InChIKey is KKJFBZYVMWSSOY-DLMIMKPCSA-N. The full InChI is InChI=1S/C28H42O6/c1-13-10-20(33-25(31)14(13)2)15(3)17-6-7-18-22-19(8-9-26(17,18)4)27(5)21(30)11-16(29)12-28(27,32)24-23(22)34-24/h15-24,29-30,32H,6-12H2,1-5H3/t15-,16-,17+,18-,19-,20+,21-,22-,23-,24-,26+,27-,28-/m0/s1.
What are the key properties of (2R)-4,5-dimethyl-2-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,7,9-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one?
(2R)-4,5-dimethyl-2-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,7,9-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one has a molecular weight of 474.64 g/mol, XLogP of 3.37, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,5-dimethyl-2-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,7,9-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-15-yl]ethyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 23266171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).