(1S,2R,7S,10R,11S,14R,15R)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-ol

C21H30O4 — CID 132553533

IUPAC(1S,2R,7S,10R,11S,14R,15R)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-ol
SMILESCC12OCC3O[C@]4(O1)[C@@H]1CC=C5C[C@@H](O)CC[C@]5(C)[C@H]1CC[C@]4(C)[C@H]32
InChIInChI=1S/C21H30O4/c1-18-8-6-13(22)10-12(18)4-5-15-14(18)7-9-19(2)17-16-11-23-20(17,3)25-21(15,19)24-16/h4,13-17,22H,5-11H2,1-3H3/t13-,14-,15+,16?,17-,18-,19+,20?,21-/m0/s1
InChIKeyWCHLOFYYBHNRBA-BRKWEKHUSA-N
MW346.47 g/mol
LogP3.39
Rot. Bonds

About (1S,2R,7S,10R,11S,14R,15R)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-ol

(1S,2R,7S,10R,11S,14R,15R)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-ol (PubChem CID 132553533) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (1S,2R,7S,10R,11S,14R,15R)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-ol.

Molecular Properties

Compound Name(1S,2R,7S,10R,11S,14R,15R)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-ol
PubChem CID132553533
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(1S,2R,7S,10R,11S,14R,15R)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-ol
SMILESCC12OCC3O[C@]4(O1)[C@@H]1CC=C5C[C@@H](O)CC[C@]5(C)[C@H]1CC[C@]4(C)[C@H]32
InChIInChI=1S/C21H30O4/c1-18-8-6-13(22)10-12(18)4-5-15-14(18)7-9-19(2)17-16-11-23-20(17,3)25-21(15,19)24-16/h4,13-17,22H,5-11H2,1-3H3/t13-,14-,15+,16?,17-,18-,19+,20?,21-/m0/s1
InChIKeyWCHLOFYYBHNRBA-BRKWEKHUSA-N
XLogP3.39
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,7S,10R,11S,14R,15R)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-ol 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

2-[3-methoxy-3-oxo-1-[(10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl)oxy]propoxy]propanoic acid
CID 73063634
(3S,8R,9S,10R,13R,14S,17S)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867964
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,6S)-6-[(2R,3S,4R,6S)-4-hydroxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(1S,2R,7S,10R,11S,14R,15R,16S,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11506287
(3S,8R,10R,13S,14S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 146888028
10,14-dimethyl-17,20,22-trioxahexacyclo[14.5.1.01,14.02,11.05,10.015,19]docos-4-ene-7,21-diol
CID 21054047
(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 7725229
(17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 131965784
(3R,8S,9S,10R,13S,14R,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 11914255
(3R,8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 95560712
(14R)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 2748164
(3R,8S,9R,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3-ol
CID 7088395
1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 7002444

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,10R,11S,14R,15R)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-ol?
The IUPAC name of (1S,2R,7S,10R,11S,14R,15R)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-ol (CID 132553533) is (1S,2R,7S,10R,11S,14R,15R)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-ol.
What is the SMILES notation for (1S,2R,7S,10R,11S,14R,15R)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-ol?
The canonical SMILES for (1S,2R,7S,10R,11S,14R,15R)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-ol is CC12OCC3O[C@]4(O1)[C@@H]1CC=C5C[C@@H](O)CC[C@]5(C)[C@H]1CC[C@]4(C)[C@H]32.
What is the InChIKey of (1S,2R,7S,10R,11S,14R,15R)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-ol?
The InChIKey is WCHLOFYYBHNRBA-BRKWEKHUSA-N. The full InChI is InChI=1S/C21H30O4/c1-18-8-6-13(22)10-12(18)4-5-15-14(18)7-9-19(2)17-16-11-23-20(17,3)25-21(15,19)24-16/h4,13-17,22H,5-11H2,1-3H3/t13-,14-,15+,16?,17-,18-,19+,20?,21-/m0/s1.
What are the key properties of (1S,2R,7S,10R,11S,14R,15R)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-ol?
(1S,2R,7S,10R,11S,14R,15R)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-ol has a molecular weight of 346.47 g/mol, XLogP of 3.39, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,10R,11S,14R,15R)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-ol is sourced from PubChem (CID 132553533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).