[(1S,2R,4S,5R,10S,11R,13R,14R,15R,18R)-10,15-dimethyl-7,16-dioxo-5-(1-propanoyloxyethyl)-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-en-14-yl] propanoate

C24H28O10 — CID 102194128

IUPAC[(1S,2R,4S,5R,10S,11R,13R,14R,15R,18R)-10,15-dimethyl-7,16-dioxo-5-(1-propanoyloxyethyl)-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-en-14-yl] propanoate
SMILESCCC(=O)OC(C)[C@H]1OC(=O)C=C2[C@]3(C)[C@H]4[C@H](OC(=O)[C@@]4(C)[C@@H](OC(=O)CC)[C@@H]4O[C@@H]43)[C@H]3O[C@]213
InChIInChI=1S/C24H28O10/c1-6-11(25)29-9(3)17-24-10(8-13(27)31-17)22(4)16-14(20(24)34-24)33-21(28)23(16,5)19(15-18(22)32-15)30-12(26)7-2/h8-9,14-20H,6-7H2,1-5H3/t9?,14-,15+,16+,17+,18-,19-,20+,22+,23+,24+/m0/s1
InChIKeyUCBAESNNPDJWNH-FLQQHUHSSA-N
MW476.48 g/mol
LogP0.99
Rot. Bonds5

About [(1S,2R,4S,5R,10S,11R,13R,14R,15R,18R)-10,15-dimethyl-7,16-dioxo-5-(1-propanoyloxyethyl)-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-en-14-yl] propanoate

[(1S,2R,4S,5R,10S,11R,13R,14R,15R,18R)-10,15-dimethyl-7,16-dioxo-5-(1-propanoyloxyethyl)-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-en-14-yl] propanoate (PubChem CID 102194128) has the molecular formula C24H28O10 and a molecular weight of 476.48 g/mol. Its IUPAC name is [(1S,2R,4S,5R,10S,11R,13R,14R,15R,18R)-10,15-dimethyl-7,16-dioxo-5-(1-propanoyloxyethyl)-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-en-14-yl] propanoate.

Molecular Properties

Compound Name[(1S,2R,4S,5R,10S,11R,13R,14R,15R,18R)-10,15-dimethyl-7,16-dioxo-5-(1-propanoyloxyethyl)-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-en-14-yl] propanoate
PubChem CID102194128
Molecular FormulaC24H28O10
Molecular Weight476.48 g/mol
Exact Mass476.17
IUPAC Name[(1S,2R,4S,5R,10S,11R,13R,14R,15R,18R)-10,15-dimethyl-7,16-dioxo-5-(1-propanoyloxyethyl)-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-en-14-yl] propanoate
SMILESCCC(=O)OC(C)[C@H]1OC(=O)C=C2[C@]3(C)[C@H]4[C@H](OC(=O)[C@@]4(C)[C@@H](OC(=O)CC)[C@@H]4O[C@@H]43)[C@H]3O[C@]213
InChIInChI=1S/C24H28O10/c1-6-11(25)29-9(3)17-24-10(8-13(27)31-17)22(4)16-14(20(24)34-24)33-21(28)23(16,5)19(15-18(22)32-15)30-12(26)7-2/h8-9,14-20H,6-7H2,1-5H3/t9?,14-,15+,16+,17+,18-,19-,20+,22+,23+,24+/m0/s1
InChIKeyUCBAESNNPDJWNH-FLQQHUHSSA-N
XLogP0.99
TPSA130.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,4S,5R,10S,11R,13R,14R,15R,18R)-10,15-dimethyl-7,16-dioxo-5-(1-propanoyloxyethyl)-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-en-14-yl] propanoate with MolForge

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Related Compounds

(1S,2R,4R,5R,10S,11R,13S,14R,15R,18R)-14-hydroxy-5-(1-hydroxypropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
CID 101285181
(1S,2R,4R,5R,10S,11R,13S,14R,15R,18S)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
CID 162934717
(2R,4S,5R,10S,11R,13S,14R,15R)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
CID 146028639
(1S,2R,4S,5R,10S,11R,13S,14R,15R,18R)-5-[(2S)-1,2-dihydroxypropan-2-yl]-14-hydroxy-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
CID 101289526
(1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-(1-hydroxyethyl)-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione
CID 101244023
(1S,2R,4S,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
CID 101470114
(2R,4S,10S,14S)-5-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
CID 21148114
(1S,10S)-5-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
CID 59954398
(1S,2R,5S,6S,9R,10R,17S)-5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione
CID 6713066
5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.6.1.02,4.06,16.011,15]hexadec-11(15)-ene-7,14-dione
CID 163024681
1-(5-methyl-2-oxo-1,3-dioxol-4-yl)ethyl propanoate
CID 160601981
(1S,2S,5S,6R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione
CID 122504351

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R,10S,11R,13R,14R,15R,18R)-10,15-dimethyl-7,16-dioxo-5-(1-propanoyloxyethyl)-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-en-14-yl] propanoate?
The IUPAC name of [(1S,2R,4S,5R,10S,11R,13R,14R,15R,18R)-10,15-dimethyl-7,16-dioxo-5-(1-propanoyloxyethyl)-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-en-14-yl] propanoate (CID 102194128) is [(1S,2R,4S,5R,10S,11R,13R,14R,15R,18R)-10,15-dimethyl-7,16-dioxo-5-(1-propanoyloxyethyl)-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-en-14-yl] propanoate.
What is the SMILES notation for [(1S,2R,4S,5R,10S,11R,13R,14R,15R,18R)-10,15-dimethyl-7,16-dioxo-5-(1-propanoyloxyethyl)-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-en-14-yl] propanoate?
The canonical SMILES for [(1S,2R,4S,5R,10S,11R,13R,14R,15R,18R)-10,15-dimethyl-7,16-dioxo-5-(1-propanoyloxyethyl)-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-en-14-yl] propanoate is CCC(=O)OC(C)[C@H]1OC(=O)C=C2[C@]3(C)[C@H]4[C@H](OC(=O)[C@@]4(C)[C@@H](OC(=O)CC)[C@@H]4O[C@@H]43)[C@H]3O[C@]213.
What is the InChIKey of [(1S,2R,4S,5R,10S,11R,13R,14R,15R,18R)-10,15-dimethyl-7,16-dioxo-5-(1-propanoyloxyethyl)-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-en-14-yl] propanoate?
The InChIKey is UCBAESNNPDJWNH-FLQQHUHSSA-N. The full InChI is InChI=1S/C24H28O10/c1-6-11(25)29-9(3)17-24-10(8-13(27)31-17)22(4)16-14(20(24)34-24)33-21(28)23(16,5)19(15-18(22)32-15)30-12(26)7-2/h8-9,14-20H,6-7H2,1-5H3/t9?,14-,15+,16+,17+,18-,19-,20+,22+,23+,24+/m0/s1.
What are the key properties of [(1S,2R,4S,5R,10S,11R,13R,14R,15R,18R)-10,15-dimethyl-7,16-dioxo-5-(1-propanoyloxyethyl)-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-en-14-yl] propanoate?
[(1S,2R,4S,5R,10S,11R,13R,14R,15R,18R)-10,15-dimethyl-7,16-dioxo-5-(1-propanoyloxyethyl)-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-en-14-yl] propanoate has a molecular weight of 476.48 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R,10S,11R,13R,14R,15R,18R)-10,15-dimethyl-7,16-dioxo-5-(1-propanoyloxyethyl)-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-en-14-yl] propanoate is sourced from PubChem (CID 102194128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).