(2R)-2-[(1S)-1-[(1S,2R,7S,9S,12S,15R,16S)-2,16-dimethyl-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-5-[[ethyl(2-methoxyethyl)amino]methyl]-4-methyl-2,3-dihydropyran-6-one

C34H51NO4 — CID 176969798

IUPAC(2R)-2-[(1S)-1-[(1S,2R,7S,9S,12S,15R,16S)-2,16-dimethyl-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-5-[[ethyl(2-methoxyethyl)amino]methyl]-4-methyl-2,3-dihydropyran-6-one
SMILESCCN(CCOC)CC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3C4C[C@H]5C[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O
InChIInChI=1S/C34H51NO4/c1-7-35(15-16-38-6)20-25-21(2)17-29(39-31(25)37)22(3)26-10-11-27-24-18-23-19-34(23)13-8-9-30(36)33(34,5)28(24)12-14-32(26,27)4/h8-9,22-24,26-29H,7,10-20H2,1-6H3/t22-,23-,24?,26+,27-,28-,29+,32+,33-,34+/m0/s1
InChIKeyJDCDJAMPSGTDMY-PFYIKHMKSA-N
MW537.79 g/mol
LogP6.23
Rot. Bonds8

About (2R)-2-[(1S)-1-[(1S,2R,7S,9S,12S,15R,16S)-2,16-dimethyl-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-5-[[ethyl(2-methoxyethyl)amino]methyl]-4-methyl-2,3-dihydropyran-6-one

(2R)-2-[(1S)-1-[(1S,2R,7S,9S,12S,15R,16S)-2,16-dimethyl-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-5-[[ethyl(2-methoxyethyl)amino]methyl]-4-methyl-2,3-dihydropyran-6-one (PubChem CID 176969798) has the molecular formula C34H51NO4 and a molecular weight of 537.79 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-[(1S,2R,7S,9S,12S,15R,16S)-2,16-dimethyl-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-5-[[ethyl(2-methoxyethyl)amino]methyl]-4-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(1S)-1-[(1S,2R,7S,9S,12S,15R,16S)-2,16-dimethyl-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-5-[[ethyl(2-methoxyethyl)amino]methyl]-4-methyl-2,3-dihydropyran-6-one
PubChem CID176969798
Molecular FormulaC34H51NO4
Molecular Weight537.79 g/mol
Exact Mass537.38
IUPAC Name(2R)-2-[(1S)-1-[(1S,2R,7S,9S,12S,15R,16S)-2,16-dimethyl-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-5-[[ethyl(2-methoxyethyl)amino]methyl]-4-methyl-2,3-dihydropyran-6-one
SMILESCCN(CCOC)CC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3C4C[C@H]5C[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O
InChIInChI=1S/C34H51NO4/c1-7-35(15-16-38-6)20-25-21(2)17-29(39-31(25)37)22(3)26-10-11-27-24-18-23-19-34(23)13-8-9-30(36)33(34,5)28(24)12-14-32(26,27)4/h8-9,22-24,26-29H,7,10-20H2,1-6H3/t22-,23-,24?,26+,27-,28-,29+,32+,33-,34+/m0/s1
InChIKeyJDCDJAMPSGTDMY-PFYIKHMKSA-N
XLogP6.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.79
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(1S)-1-[(1S,2R,7S,9S,12S,15R,16S)-2,16-dimethyl-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-5-[[ethyl(2-methoxyethyl)amino]methyl]-4-methyl-2,3-dihydropyran-6-one with MolForge

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Related Compounds

10-hydroxy-6-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3a,5a-dimethyl-3-oxo-3b,4,5,6,7,8,8a,8b,9,10-decahydroindeno[6,7-e]indene-10a-carbaldehyde
CID 77145342
(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,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
[2-[1-(2,16-dimethyl-3-oxo-6-propoxy-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
CID 90987835
(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
[(2R,6S,9R,16S)-2,16-dimethyl-15-[(1S)-1-[4-methyl-6-oxo-5-(sulfooxymethyl)-2,3-dihydropyran-2-yl]ethyl]-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-6-yl] hydrogen sulfate
CID 45111620
[(2R)-2-[(1S)-1-[(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-5,6-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
CID 66572352
(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
[(2R)-2-[(1S)-1-[(6R,8S,9S,10R,13S,14S,17R)-6-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
CID 23253884
2-[1-(10,13-dimethyl-1-oxo-2,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 163025395
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1-[(1S,2R,7S,9S,12S,15R,16S)-2,16-dimethyl-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-5-[[ethyl(2-methoxyethyl)amino]methyl]-4-methyl-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(1S)-1-[(1S,2R,7S,9S,12S,15R,16S)-2,16-dimethyl-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-5-[[ethyl(2-methoxyethyl)amino]methyl]-4-methyl-2,3-dihydropyran-6-one (CID 176969798) is (2R)-2-[(1S)-1-[(1S,2R,7S,9S,12S,15R,16S)-2,16-dimethyl-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-5-[[ethyl(2-methoxyethyl)amino]methyl]-4-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(1S)-1-[(1S,2R,7S,9S,12S,15R,16S)-2,16-dimethyl-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-5-[[ethyl(2-methoxyethyl)amino]methyl]-4-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(1S)-1-[(1S,2R,7S,9S,12S,15R,16S)-2,16-dimethyl-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-5-[[ethyl(2-methoxyethyl)amino]methyl]-4-methyl-2,3-dihydropyran-6-one is CCN(CCOC)CC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3C4C[C@H]5C[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O.
What is the InChIKey of (2R)-2-[(1S)-1-[(1S,2R,7S,9S,12S,15R,16S)-2,16-dimethyl-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-5-[[ethyl(2-methoxyethyl)amino]methyl]-4-methyl-2,3-dihydropyran-6-one?
The InChIKey is JDCDJAMPSGTDMY-PFYIKHMKSA-N. The full InChI is InChI=1S/C34H51NO4/c1-7-35(15-16-38-6)20-25-21(2)17-29(39-31(25)37)22(3)26-10-11-27-24-18-23-19-34(23)13-8-9-30(36)33(34,5)28(24)12-14-32(26,27)4/h8-9,22-24,26-29H,7,10-20H2,1-6H3/t22-,23-,24?,26+,27-,28-,29+,32+,33-,34+/m0/s1.
What are the key properties of (2R)-2-[(1S)-1-[(1S,2R,7S,9S,12S,15R,16S)-2,16-dimethyl-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-5-[[ethyl(2-methoxyethyl)amino]methyl]-4-methyl-2,3-dihydropyran-6-one?
(2R)-2-[(1S)-1-[(1S,2R,7S,9S,12S,15R,16S)-2,16-dimethyl-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-5-[[ethyl(2-methoxyethyl)amino]methyl]-4-methyl-2,3-dihydropyran-6-one has a molecular weight of 537.79 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1-[(1S,2R,7S,9S,12S,15R,16S)-2,16-dimethyl-3-oxo-15-pentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-enyl]ethyl]-5-[[ethyl(2-methoxyethyl)amino]methyl]-4-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 176969798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).