(1R,4S,6S,7R,8R,13R,17R)-8-hydroxy-4,6,10-trimethyl-11-methylidene-17-propyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-9-ene-15,16-dione

C23H34O5 — CID 163188990

IUPAC(1R,4S,6S,7R,8R,13R,17R)-8-hydroxy-4,6,10-trimethyl-11-methylidene-17-propyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-9-ene-15,16-dione
SMILESC=C1C[C@H]2OC(=O)[C@H](CC[C@@]3(C)C[C@H](C)[C@@H](O3)[C@H](O)C=C1C)C(=O)[C@@H]2CCC
InChIInChI=1S/C23H34O5/c1-6-7-16-19-11-14(3)13(2)10-18(24)21-15(4)12-23(5,28-21)9-8-17(20(16)25)22(26)27-19/h10,15-19,21,24H,3,6-9,11-12H2,1-2,4-5H3/t15-,16+,17+,18+,19+,21+,23-/m0/s1
InChIKeyHMKJOTJJBAJAAT-AOTVVXTOSA-N
MW390.52 g/mol
LogP3.74
Rot. Bonds2

About (1R,4S,6S,7R,8R,13R,17R)-8-hydroxy-4,6,10-trimethyl-11-methylidene-17-propyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-9-ene-15,16-dione

(1R,4S,6S,7R,8R,13R,17R)-8-hydroxy-4,6,10-trimethyl-11-methylidene-17-propyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-9-ene-15,16-dione (PubChem CID 163188990) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is (1R,4S,6S,7R,8R,13R,17R)-8-hydroxy-4,6,10-trimethyl-11-methylidene-17-propyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-9-ene-15,16-dione.

Molecular Properties

Compound Name(1R,4S,6S,7R,8R,13R,17R)-8-hydroxy-4,6,10-trimethyl-11-methylidene-17-propyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-9-ene-15,16-dione
PubChem CID163188990
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name(1R,4S,6S,7R,8R,13R,17R)-8-hydroxy-4,6,10-trimethyl-11-methylidene-17-propyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-9-ene-15,16-dione
SMILESC=C1C[C@H]2OC(=O)[C@H](CC[C@@]3(C)C[C@H](C)[C@@H](O3)[C@H](O)C=C1C)C(=O)[C@@H]2CCC
InChIInChI=1S/C23H34O5/c1-6-7-16-19-11-14(3)13(2)10-18(24)21-15(4)12-23(5,28-21)9-8-17(20(16)25)22(26)27-19/h10,15-19,21,24H,3,6-9,11-12H2,1-2,4-5H3/t15-,16+,17+,18+,19+,21+,23-/m0/s1
InChIKeyHMKJOTJJBAJAAT-AOTVVXTOSA-N
XLogP3.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,4S,6S,7R,8R,13R,17R)-8-hydroxy-4,6,10-trimethyl-11-methylidene-17-propyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-9-ene-15,16-dione 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

8,16-dihydroxy-4,6,10-trimethyl-17-propyl-14,18-dioxatricyclo[11.2.2.14,7]octadeca-1(16),9-diene-11,15-dione
CID 78092420
17-ethyl-8,16-dihydroxy-4,6,10-trimethyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione
CID 163062639
3-(diethylaminomethyl)-4,9-dihydroxy-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
CID 3375214
(3S,4R,5S)-4-hydroxy-5-methyl-3-propyloxan-2-one
CID 142808354
(3E)-12-hydroxy-3,5,6,7,11,13-hexamethyl-14-propyl-1-oxacyclotetradec-3-ene-2,10-dione
CID 21343770
(1S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 58883180
(3S,3aS,4R,5Z,9S,11aS)-4,9-dihydroxy-3-(methoxymethyl)-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
CID 162857666
(1R,3Z,7S,11S)-4,11-dimethyl-8-oxabicyclo[5.2.2]undec-3-ene-9,10-dione
CID 134857028
(4R,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 22871147
5,8a-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
CID 4839099
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-propyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 10143405
ethyl 4-[[(3R,3aS,5S,8aS,9aS)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl]piperazin-4-ium-1-carboxylate
CID 1427369

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S,7R,8R,13R,17R)-8-hydroxy-4,6,10-trimethyl-11-methylidene-17-propyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-9-ene-15,16-dione?
The IUPAC name of (1R,4S,6S,7R,8R,13R,17R)-8-hydroxy-4,6,10-trimethyl-11-methylidene-17-propyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-9-ene-15,16-dione (CID 163188990) is (1R,4S,6S,7R,8R,13R,17R)-8-hydroxy-4,6,10-trimethyl-11-methylidene-17-propyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-9-ene-15,16-dione.
What is the SMILES notation for (1R,4S,6S,7R,8R,13R,17R)-8-hydroxy-4,6,10-trimethyl-11-methylidene-17-propyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-9-ene-15,16-dione?
The canonical SMILES for (1R,4S,6S,7R,8R,13R,17R)-8-hydroxy-4,6,10-trimethyl-11-methylidene-17-propyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-9-ene-15,16-dione is C=C1C[C@H]2OC(=O)[C@H](CC[C@@]3(C)C[C@H](C)[C@@H](O3)[C@H](O)C=C1C)C(=O)[C@@H]2CCC.
What is the InChIKey of (1R,4S,6S,7R,8R,13R,17R)-8-hydroxy-4,6,10-trimethyl-11-methylidene-17-propyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-9-ene-15,16-dione?
The InChIKey is HMKJOTJJBAJAAT-AOTVVXTOSA-N. The full InChI is InChI=1S/C23H34O5/c1-6-7-16-19-11-14(3)13(2)10-18(24)21-15(4)12-23(5,28-21)9-8-17(20(16)25)22(26)27-19/h10,15-19,21,24H,3,6-9,11-12H2,1-2,4-5H3/t15-,16+,17+,18+,19+,21+,23-/m0/s1.
What are the key properties of (1R,4S,6S,7R,8R,13R,17R)-8-hydroxy-4,6,10-trimethyl-11-methylidene-17-propyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-9-ene-15,16-dione?
(1R,4S,6S,7R,8R,13R,17R)-8-hydroxy-4,6,10-trimethyl-11-methylidene-17-propyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-9-ene-15,16-dione has a molecular weight of 390.52 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S,7R,8R,13R,17R)-8-hydroxy-4,6,10-trimethyl-11-methylidene-17-propyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-9-ene-15,16-dione is sourced from PubChem (CID 163188990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).