(1R,2S,3S,6S,8S,11S,12S,15S,16R,19R)-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicosane-6,16-diol

C21H32O4 — CID 24843107

IUPAC(1R,2S,3S,6S,8S,11S,12S,15S,16R,19R)-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicosane-6,16-diol
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@H]2C[C@]34C(O2)O[C@@](C)(O)[C@H]3CC[C@@H]14
InChIInChI=1S/C21H32O4/c1-19-8-7-12(22)9-11(19)3-4-13-14-5-6-16-20(2,23)25-18-21(14,16)10-15(24-18)17(13)19/h11-18,22-23H,3-10H2,1-2H3/t11-,12-,13-,14-,15+,16+,17+,18?,19-,20+,21+/m0/s1
InChIKeyISQYOFCPHAZHTP-MAOPHPSTSA-N
MW348.48 g/mol
LogP3.06
Rot. Bonds

About (1R,2S,3S,6S,8S,11S,12S,15S,16R,19R)-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicosane-6,16-diol

(1R,2S,3S,6S,8S,11S,12S,15S,16R,19R)-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicosane-6,16-diol (PubChem CID 24843107) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (1R,2S,3S,6S,8S,11S,12S,15S,16R,19R)-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicosane-6,16-diol.

Molecular Properties

Compound Name(1R,2S,3S,6S,8S,11S,12S,15S,16R,19R)-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicosane-6,16-diol
PubChem CID24843107
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(1R,2S,3S,6S,8S,11S,12S,15S,16R,19R)-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicosane-6,16-diol
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@H]2C[C@]34C(O2)O[C@@](C)(O)[C@H]3CC[C@@H]14
InChIInChI=1S/C21H32O4/c1-19-8-7-12(22)9-11(19)3-4-13-14-5-6-16-20(2,23)25-18-21(14,16)10-15(24-18)17(13)19/h11-18,22-23H,3-10H2,1-2H3/t11-,12-,13-,14-,15+,16+,17+,18?,19-,20+,21+/m0/s1
InChIKeyISQYOFCPHAZHTP-MAOPHPSTSA-N
XLogP3.06
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S,3S,6S,8S,11S,12S,15S,16R,19R)-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicosane-6,16-diol 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,3S,6R,8R,11S,12S,15S,16S,19R)-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicosan-6-ol
CID 131880569
(3R,5R,8S,9R,10S,11R,13S,14R,17R)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 125034501
10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 579941
(3S,5S,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 11551321
(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 22216290
(8S,9S,10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,11,17-triol
CID 57375778
(3R,8S,9S,10S,11S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 154243881
(1R,2S,5S,6R,12S,13S,16R,18S)-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-8,16-diol
CID 90382092
1-[(3S,5S,8R,9R,10R,11R,13R,14R,17R)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 133126714
(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 99566094
(3S,5S,8R,9R,10S,11S,13S,14R,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 124914833
(8S,9R,10S,13R,14S)-11-(dimethylamino)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57249930

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6S,8S,11S,12S,15S,16R,19R)-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicosane-6,16-diol?
The IUPAC name of (1R,2S,3S,6S,8S,11S,12S,15S,16R,19R)-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicosane-6,16-diol (CID 24843107) is (1R,2S,3S,6S,8S,11S,12S,15S,16R,19R)-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicosane-6,16-diol.
What is the SMILES notation for (1R,2S,3S,6S,8S,11S,12S,15S,16R,19R)-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicosane-6,16-diol?
The canonical SMILES for (1R,2S,3S,6S,8S,11S,12S,15S,16R,19R)-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicosane-6,16-diol is C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@H]2C[C@]34C(O2)O[C@@](C)(O)[C@H]3CC[C@@H]14.
What is the InChIKey of (1R,2S,3S,6S,8S,11S,12S,15S,16R,19R)-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicosane-6,16-diol?
The InChIKey is ISQYOFCPHAZHTP-MAOPHPSTSA-N. The full InChI is InChI=1S/C21H32O4/c1-19-8-7-12(22)9-11(19)3-4-13-14-5-6-16-20(2,23)25-18-21(14,16)10-15(24-18)17(13)19/h11-18,22-23H,3-10H2,1-2H3/t11-,12-,13-,14-,15+,16+,17+,18?,19-,20+,21+/m0/s1.
What are the key properties of (1R,2S,3S,6S,8S,11S,12S,15S,16R,19R)-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicosane-6,16-diol?
(1R,2S,3S,6S,8S,11S,12S,15S,16R,19R)-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicosane-6,16-diol has a molecular weight of 348.48 g/mol, XLogP of 3.06, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6S,8S,11S,12S,15S,16R,19R)-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicosane-6,16-diol is sourced from PubChem (CID 24843107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).