(1S,2S,5S,6R,7R,8R,9S,10R,11R)-7-acetyl-11-ethyl-6,8,9-trihydroxy-11-methyl-5-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-12-en-14-one

C23H32O6 — CID 130307582

IUPAC(1S,2S,5S,6R,7R,8R,9S,10R,11R)-7-acetyl-11-ethyl-6,8,9-trihydroxy-11-methyl-5-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-12-en-14-one
SMILESC=C(C)[C@@H]1CC[C@H]2[C@@]34CO[C@@](O)([C@@H](O)[C@@H]3[C@](C)(CC)C=CC4=O)[C@@]2(C(C)=O)[C@@H]1O
InChIInChI=1S/C23H32O6/c1-6-20(5)10-9-16(25)21-11-29-23(28,19(27)17(20)21)22(13(4)24)15(21)8-7-14(12(2)3)18(22)26/h9-10,14-15,17-19,26-28H,2,6-8,11H2,1,3-5H3/t14-,15-,17+,18+,19-,20+,21+,22+,23-/m0/s1
InChIKeyYKXUCCVAJNGNIS-LQZLJTOJSA-N
MW404.50 g/mol
LogP1.78
Rot. Bonds3

About (1S,2S,5S,6R,7R,8R,9S,10R,11R)-7-acetyl-11-ethyl-6,8,9-trihydroxy-11-methyl-5-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-12-en-14-one

(1S,2S,5S,6R,7R,8R,9S,10R,11R)-7-acetyl-11-ethyl-6,8,9-trihydroxy-11-methyl-5-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-12-en-14-one (PubChem CID 130307582) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is (1S,2S,5S,6R,7R,8R,9S,10R,11R)-7-acetyl-11-ethyl-6,8,9-trihydroxy-11-methyl-5-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-12-en-14-one.

Molecular Properties

Compound Name(1S,2S,5S,6R,7R,8R,9S,10R,11R)-7-acetyl-11-ethyl-6,8,9-trihydroxy-11-methyl-5-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-12-en-14-one
PubChem CID130307582
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name(1S,2S,5S,6R,7R,8R,9S,10R,11R)-7-acetyl-11-ethyl-6,8,9-trihydroxy-11-methyl-5-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-12-en-14-one
SMILESC=C(C)[C@@H]1CC[C@H]2[C@@]34CO[C@@](O)([C@@H](O)[C@@H]3[C@](C)(CC)C=CC4=O)[C@@]2(C(C)=O)[C@@H]1O
InChIInChI=1S/C23H32O6/c1-6-20(5)10-9-16(25)21-11-29-23(28,19(27)17(20)21)22(13(4)24)15(21)8-7-14(12(2)3)18(22)26/h9-10,14-15,17-19,26-28H,2,6-8,11H2,1,3-5H3/t14-,15-,17+,18+,19-,20+,21+,22+,23-/m0/s1
InChIKeyYKXUCCVAJNGNIS-LQZLJTOJSA-N
XLogP1.78
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,5S,6R,7R,8R,9S,10R,11R)-7-acetyl-11-ethyl-6,8,9-trihydroxy-11-methyl-5-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-12-en-14-one 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,2S,5S,6R,11S,12R,13R,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one
CID 130307658
(1S,2S,5S,6R,11S,12R,13S,19R)-19-acetyl-13-ethyl-11-hydroxy-8,8,13-trimethyl-5-prop-1-en-2-yl-7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadec-14-en-16-one
CID 130307705
1-[(1R,9R,10S,11R,12R,13R,14S,17S)-10,11,13-trihydroxy-4,8,8-trimethyl-14-prop-1-en-2-yl-19-oxa-5-thia-3-azapentacyclo[9.6.2.01,9.02,6.012,17]nonadeca-2(6),3-dien-12-yl]ethanone
CID 130307594
1-[(1S,2S,5S,6R,7R,8R,9S,10R,13R,14S)-6,8,9,13,14-pentahydroxy-11,11-dimethyl-5-prop-1-en-2-yl-12-(triazol-1-yl)-16-oxatetracyclo[6.6.2.01,10.02,7]hexadecan-7-yl]ethanone
CID 130307559
(1S,2S,5S,7R,8R,9S,10S,11R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-15-one
CID 122371389
(1S,5S,8R,9S,10S,18R)-9,10,18-trihydroxy-12,12-dimethylspiro[17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-6,2'-aziridine]-7,15-dione
CID 130307558
[(1S,2S,4R,5R,7R,8S,9S,10S,11R)-4,9,10-trihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl] acetate
CID 122371387
(1S,2S,5S,5'S,6R,11S,12R,15R,19R)-19-acetyl-5'-ethoxy-11-hydroxy-8,8,13,13-tetramethyl-5-prop-1-en-2-ylspiro[7,9,18-trioxapentacyclo[8.6.2.12,6.01,12.010,19]nonadecane-15,2'-oxolane]-16-one
CID 121265825
(1S,5S,8R,9R,14S)-14-hydroxy-11,11,16,16-tetramethylspiro[10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-6,2'-aziridine]-7,19-dione
CID 121262669
(3aR,5aR,5bR,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
CID 146159443
(3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
CID 154790394
(1S,2S,5S,8R,9S,10S,11R,14S,15S,18R)-9,10,14,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 121250141

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6R,7R,8R,9S,10R,11R)-7-acetyl-11-ethyl-6,8,9-trihydroxy-11-methyl-5-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-12-en-14-one?
The IUPAC name of (1S,2S,5S,6R,7R,8R,9S,10R,11R)-7-acetyl-11-ethyl-6,8,9-trihydroxy-11-methyl-5-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-12-en-14-one (CID 130307582) is (1S,2S,5S,6R,7R,8R,9S,10R,11R)-7-acetyl-11-ethyl-6,8,9-trihydroxy-11-methyl-5-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-12-en-14-one.
What is the SMILES notation for (1S,2S,5S,6R,7R,8R,9S,10R,11R)-7-acetyl-11-ethyl-6,8,9-trihydroxy-11-methyl-5-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-12-en-14-one?
The canonical SMILES for (1S,2S,5S,6R,7R,8R,9S,10R,11R)-7-acetyl-11-ethyl-6,8,9-trihydroxy-11-methyl-5-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-12-en-14-one is C=C(C)[C@@H]1CC[C@H]2[C@@]34CO[C@@](O)([C@@H](O)[C@@H]3[C@](C)(CC)C=CC4=O)[C@@]2(C(C)=O)[C@@H]1O.
What is the InChIKey of (1S,2S,5S,6R,7R,8R,9S,10R,11R)-7-acetyl-11-ethyl-6,8,9-trihydroxy-11-methyl-5-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-12-en-14-one?
The InChIKey is YKXUCCVAJNGNIS-LQZLJTOJSA-N. The full InChI is InChI=1S/C23H32O6/c1-6-20(5)10-9-16(25)21-11-29-23(28,19(27)17(20)21)22(13(4)24)15(21)8-7-14(12(2)3)18(22)26/h9-10,14-15,17-19,26-28H,2,6-8,11H2,1,3-5H3/t14-,15-,17+,18+,19-,20+,21+,22+,23-/m0/s1.
What are the key properties of (1S,2S,5S,6R,7R,8R,9S,10R,11R)-7-acetyl-11-ethyl-6,8,9-trihydroxy-11-methyl-5-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-12-en-14-one?
(1S,2S,5S,6R,7R,8R,9S,10R,11R)-7-acetyl-11-ethyl-6,8,9-trihydroxy-11-methyl-5-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-12-en-14-one has a molecular weight of 404.50 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6R,7R,8R,9S,10R,11R)-7-acetyl-11-ethyl-6,8,9-trihydroxy-11-methyl-5-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadec-12-en-14-one is sourced from PubChem (CID 130307582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).