(1R,5S,8S,9R,12S,13R,16R)-8-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-17,19-dioxapentacyclo[14.3.1.01,13.04,12.05,9]icos-3-en-18-one

C29H44O3 — CID 125032449

IUPAC(1R,5S,8S,9R,12S,13R,16R)-8-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-17,19-dioxapentacyclo[14.3.1.01,13.04,12.05,9]icos-3-en-18-one
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@]45C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)OC(=O)O5
InChIInChI=1S/C29H44O3/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-29-17-21(31-26(30)32-29)11-15-28(29,6)25(22)13-14-27(23,24)5/h7-8,12,18-21,23-25H,9-11,13-17H2,1-6H3/b8-7+/t19-,20+,21+,23-,24+,25-,27+,28+,29+/m0/s1
InChIKeyXTMAJTPGFYBLQI-LKBNUOHGSA-N
MW440.67 g/mol
LogP7.71
Rot. Bonds4

About (1R,5S,8S,9R,12S,13R,16R)-8-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-17,19-dioxapentacyclo[14.3.1.01,13.04,12.05,9]icos-3-en-18-one

(1R,5S,8S,9R,12S,13R,16R)-8-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-17,19-dioxapentacyclo[14.3.1.01,13.04,12.05,9]icos-3-en-18-one (PubChem CID 125032449) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is (1R,5S,8S,9R,12S,13R,16R)-8-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-17,19-dioxapentacyclo[14.3.1.01,13.04,12.05,9]icos-3-en-18-one.

Molecular Properties

Compound Name(1R,5S,8S,9R,12S,13R,16R)-8-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-17,19-dioxapentacyclo[14.3.1.01,13.04,12.05,9]icos-3-en-18-one
PubChem CID125032449
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name(1R,5S,8S,9R,12S,13R,16R)-8-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-17,19-dioxapentacyclo[14.3.1.01,13.04,12.05,9]icos-3-en-18-one
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@]45C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)OC(=O)O5
InChIInChI=1S/C29H44O3/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-29-17-21(31-26(30)32-29)11-15-28(29,6)25(22)13-14-27(23,24)5/h7-8,12,18-21,23-25H,9-11,13-17H2,1-6H3/b8-7+/t19-,20+,21+,23-,24+,25-,27+,28+,29+/m0/s1
InChIKeyXTMAJTPGFYBLQI-LKBNUOHGSA-N
XLogP7.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5S,8S,9R,12S,13R,16R)-8-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-17,19-dioxapentacyclo[14.3.1.01,13.04,12.05,9]icos-3-en-18-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

(3R,5R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile
CID 10574314
[(3R,5R,9R,10R,13S,14R,17R)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125032223
(1R,3aS,5aR,8aR,8bS,10aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8a,10a-dimethyl-1,2,3,3a,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]indene
CID 95563086
(8aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8a,10a-dimethyl-1,2,3,3a,5,5a,6,7,8,8b,9,10-dodecahydroindeno[5,4-e]indene
CID 45044030
(9R,10R,13S,14S,17S)-17-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125029520
(9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125029518
(9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 141425030
(3S,5S,9R,10S,13S,14R,17R)-17-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162959132
(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 14159791
(3S,3aR,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalene-7-carboxylic acid
CID 93232994
[17-(5,6-dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadecanoate
CID 163065574
[(5R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,11-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45044499

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S,9R,12S,13R,16R)-8-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-17,19-dioxapentacyclo[14.3.1.01,13.04,12.05,9]icos-3-en-18-one?
The IUPAC name of (1R,5S,8S,9R,12S,13R,16R)-8-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-17,19-dioxapentacyclo[14.3.1.01,13.04,12.05,9]icos-3-en-18-one (CID 125032449) is (1R,5S,8S,9R,12S,13R,16R)-8-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-17,19-dioxapentacyclo[14.3.1.01,13.04,12.05,9]icos-3-en-18-one.
What is the SMILES notation for (1R,5S,8S,9R,12S,13R,16R)-8-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-17,19-dioxapentacyclo[14.3.1.01,13.04,12.05,9]icos-3-en-18-one?
The canonical SMILES for (1R,5S,8S,9R,12S,13R,16R)-8-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-17,19-dioxapentacyclo[14.3.1.01,13.04,12.05,9]icos-3-en-18-one is CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@]45C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)OC(=O)O5.
What is the InChIKey of (1R,5S,8S,9R,12S,13R,16R)-8-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-17,19-dioxapentacyclo[14.3.1.01,13.04,12.05,9]icos-3-en-18-one?
The InChIKey is XTMAJTPGFYBLQI-LKBNUOHGSA-N. The full InChI is InChI=1S/C29H44O3/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-29-17-21(31-26(30)32-29)11-15-28(29,6)25(22)13-14-27(23,24)5/h7-8,12,18-21,23-25H,9-11,13-17H2,1-6H3/b8-7+/t19-,20+,21+,23-,24+,25-,27+,28+,29+/m0/s1.
What are the key properties of (1R,5S,8S,9R,12S,13R,16R)-8-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-17,19-dioxapentacyclo[14.3.1.01,13.04,12.05,9]icos-3-en-18-one?
(1R,5S,8S,9R,12S,13R,16R)-8-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-17,19-dioxapentacyclo[14.3.1.01,13.04,12.05,9]icos-3-en-18-one has a molecular weight of 440.67 g/mol, XLogP of 7.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8S,9R,12S,13R,16R)-8-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-17,19-dioxapentacyclo[14.3.1.01,13.04,12.05,9]icos-3-en-18-one is sourced from PubChem (CID 125032449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).