[(1S,4S,5R,6R,7S,11R,13S,17S,18S,19R)-4,17-diacetyloxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-5-yl] acetate

C26H32O10 — CID 21144803

IUPAC[(1S,4S,5R,6R,7S,11R,13S,17S,18S,19R)-4,17-diacetyloxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-5-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4C(C)=CC(=O)[C@@H](OC(C)=O)[C@]4(C)[C@H]4[C@@]1(OC(C)=O)OC[C@]432
InChIInChI=1S/C26H32O10/c1-11-7-18(30)22(34-14(4)28)24(6)16(11)8-19-25-10-32-26(23(24)25,36-15(5)29)21(33-13(3)27)12(2)17(25)9-20(31)35-19/h7,12,16-17,19,21-23H,8-10H2,1-6H3/t12-,16+,17+,19-,21-,22-,23-,24-,25-,26-/m1/s1
InChIKeyLNFCYFATLOCHEQ-OMWSSBAHSA-N
MW504.53 g/mol
LogP1.88
Rot. Bonds3

About [(1S,4S,5R,6R,7S,11R,13S,17S,18S,19R)-4,17-diacetyloxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-5-yl] acetate

[(1S,4S,5R,6R,7S,11R,13S,17S,18S,19R)-4,17-diacetyloxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-5-yl] acetate (PubChem CID 21144803) has the molecular formula C26H32O10 and a molecular weight of 504.53 g/mol. Its IUPAC name is [(1S,4S,5R,6R,7S,11R,13S,17S,18S,19R)-4,17-diacetyloxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-5-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,5R,6R,7S,11R,13S,17S,18S,19R)-4,17-diacetyloxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-5-yl] acetate
PubChem CID21144803
Molecular FormulaC26H32O10
Molecular Weight504.53 g/mol
Exact Mass504.20
IUPAC Name[(1S,4S,5R,6R,7S,11R,13S,17S,18S,19R)-4,17-diacetyloxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-5-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4C(C)=CC(=O)[C@@H](OC(C)=O)[C@]4(C)[C@H]4[C@@]1(OC(C)=O)OC[C@]432
InChIInChI=1S/C26H32O10/c1-11-7-18(30)22(34-14(4)28)24(6)16(11)8-19-25-10-32-26(23(24)25,36-15(5)29)21(33-13(3)27)12(2)17(25)9-20(31)35-19/h7,12,16-17,19,21-23H,8-10H2,1-6H3/t12-,16+,17+,19-,21-,22-,23-,24-,25-,26-/m1/s1
InChIKeyLNFCYFATLOCHEQ-OMWSSBAHSA-N
XLogP1.88
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,4S,5R,6R,7S,11R,13S,17S,18S,19R)-4,17-diacetyloxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-5-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4R,7S,11R,17S,18S)-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
CID 5315806
(5,17-diacetyloxy-4-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) 3-methylbut-2-enoate
CID 3329953
[(1S,5R,6R,7S,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] acetate
CID 163319930
[(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-methylbutanoate
CID 101152210
[(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-4,17-bis(trimethylsilyloxy)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (3S)-3-ethyl-3-hydroxy-4-methylpentanoate
CID 10699730
[(1R,2R,4S,6R,8S,12R,13S,14R,15R,16S,17S)-15,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-9,13,17-trimethyl-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-12-yl] acetate
CID 25089949
2-oxo-2-[[(1R,5R,6R,17S,18S)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl]oxy]acetic acid
CID 59087288
(5-acetyloxy-4,7,17-trihydroxy-14,18-dimethyl-9,16-dioxospiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-8-yl) acetate
CID 162859131
(1R,2R,6R,8S,12S,13S,14R,15R,16S,17R)-12,15,16-trihydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
CID 11740377
[(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 2-(dimethylamino)acetate
CID 10412835
[(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-3-hydroxy-2-methylpropanoate
CID 101152204
[(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-hydroxy-2-methylbutanoate
CID 162974966

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,6R,7S,11R,13S,17S,18S,19R)-4,17-diacetyloxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-5-yl] acetate?
The IUPAC name of [(1S,4S,5R,6R,7S,11R,13S,17S,18S,19R)-4,17-diacetyloxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-5-yl] acetate (CID 21144803) is [(1S,4S,5R,6R,7S,11R,13S,17S,18S,19R)-4,17-diacetyloxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-5-yl] acetate.
What is the SMILES notation for [(1S,4S,5R,6R,7S,11R,13S,17S,18S,19R)-4,17-diacetyloxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-5-yl] acetate?
The canonical SMILES for [(1S,4S,5R,6R,7S,11R,13S,17S,18S,19R)-4,17-diacetyloxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-5-yl] acetate is CC(=O)O[C@@H]1[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4C(C)=CC(=O)[C@@H](OC(C)=O)[C@]4(C)[C@H]4[C@@]1(OC(C)=O)OC[C@]432.
What is the InChIKey of [(1S,4S,5R,6R,7S,11R,13S,17S,18S,19R)-4,17-diacetyloxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-5-yl] acetate?
The InChIKey is LNFCYFATLOCHEQ-OMWSSBAHSA-N. The full InChI is InChI=1S/C26H32O10/c1-11-7-18(30)22(34-14(4)28)24(6)16(11)8-19-25-10-32-26(23(24)25,36-15(5)29)21(33-13(3)27)12(2)17(25)9-20(31)35-19/h7,12,16-17,19,21-23H,8-10H2,1-6H3/t12-,16+,17+,19-,21-,22-,23-,24-,25-,26-/m1/s1.
What are the key properties of [(1S,4S,5R,6R,7S,11R,13S,17S,18S,19R)-4,17-diacetyloxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-5-yl] acetate?
[(1S,4S,5R,6R,7S,11R,13S,17S,18S,19R)-4,17-diacetyloxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-5-yl] acetate has a molecular weight of 504.53 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,6R,7S,11R,13S,17S,18S,19R)-4,17-diacetyloxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-5-yl] acetate is sourced from PubChem (CID 21144803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).