(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

C28H38O5 — CID 146159231

IUPAC(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
SMILESCC1=C(C)C(=O)OC(C(C)C2CCC3C4C5OC5[C@@]5(O)CC=CC(=O)[C@]5(C)C4CC[C@]23C)C1
InChIInChI=1S/C28H38O5/c1-14-13-20(32-25(30)15(14)2)16(3)17-8-9-18-22-19(10-12-26(17,18)4)27(5)21(29)7-6-11-28(27,31)24-23(22)33-24/h6-7,16-20,22-24,31H,8-13H2,1-5H3/t16?,17?,18?,19?,20?,22?,23?,24?,26-,27+,28+/m1/s1
InChIKeyZTEVDTFJUUJBLP-POXSPGASSA-N
MW454.61 g/mol
LogP4.38
Rot. Bonds2

About (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

(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 (PubChem CID 146159231) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146159231
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name(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
SMILESCC1=C(C)C(=O)OC(C(C)C2CCC3C4C5OC5[C@@]5(O)CC=CC(=O)[C@]5(C)C4CC[C@]23C)C1
InChIInChI=1S/C28H38O5/c1-14-13-20(32-25(30)15(14)2)16(3)17-8-9-18-22-19(10-12-26(17,18)4)27(5)21(29)7-6-11-28(27,31)24-23(22)33-24/h6-7,16-20,22-24,31H,8-13H2,1-5H3/t16?,17?,18?,19?,20?,22?,23?,24?,26-,27+,28+/m1/s1
InChIKeyZTEVDTFJUUJBLP-POXSPGASSA-N
XLogP4.38
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,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
(1R,2R,4R,5S,10S,11R,14R,15R,18R)-15-[(1S)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 154831718
(1S,2S,4S,5R,10R,11R,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 163008810
(1S,2S,4S,5R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 11294368
(1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(1S,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 101306790
(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
(1S,2R,4R,5R,10S,11R,13R,14S,15S,18R)-5,13-dihydroxy-15-[(1R)-1-[(2R)-5-(hydroxymethyl)-4-methyl-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 162849002
(2R)-4,5-dimethyl-2-[(1S)-1-[(5R,6S,7R,8S,9S,10R,12S,13R,14S,17R)-5,6,7,12-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one
CID 10814866
(1S,2S,4R,5S,10R,11S,14R,15R,18S)-5,10,14-trimethyl-15-[(1S)-1-[(2R,4R,5R,6S)-4,5,6-trihydroxy-4,5-dimethyloxan-2-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 163193153
2-[(1R)-1-[(2S,4S,5S,10R,14S,15S)-5,15-dihydroxy-10,14-dimethyl-9-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-enyl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 143096772

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(C)C(=O)OC(C(C)C2CCC3C4C5OC5[C@@]5(O)CC=CC(=O)[C@]5(C)C4CC[C@]23C)C1.
What is the InChIKey of (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?
The InChIKey is ZTEVDTFJUUJBLP-POXSPGASSA-N. The full InChI is InChI=1S/C28H38O5/c1-14-13-20(32-25(30)15(14)2)16(3)17-8-9-18-22-19(10-12-26(17,18)4)27(5)21(29)7-6-11-28(27,31)24-23(22)33-24/h6-7,16-20,22-24,31H,8-13H2,1-5H3/t16?,17?,18?,19?,20?,22?,23?,24?,26-,27+,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.61 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146159231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).