(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

C21H32O3 — CID 131880569

IUPAC(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
SMILESC[C@@H]1OC2O[C@H]3C[C@@]24[C@@H]1CC[C@H]4[C@@H]1CC[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]13
InChIInChI=1S/C21H32O3/c1-11-15-5-6-16-14-4-3-12-9-13(22)7-8-20(12,2)18(14)17-10-21(15,16)19(23-11)24-17/h11-19,22H,3-10H2,1-2H3/t11-,12+,13+,14-,15+,16-,17-,18+,19?,20-,21-/m0/s1
InChIKeyPDRIWHNWBPWLNX-VSFGJRKXSA-N
MW332.48 g/mol
LogP3.74
Rot. Bonds

About (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

(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 (PubChem CID 131880569) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131880569
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(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
SMILESC[C@@H]1OC2O[C@H]3C[C@@]24[C@@H]1CC[C@H]4[C@@H]1CC[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]13
InChIInChI=1S/C21H32O3/c1-11-15-5-6-16-14-4-3-12-9-13(22)7-8-20(12,2)18(14)17-10-21(15,16)19(23-11)24-17/h11-19,22H,3-10H2,1-2H3/t11-,12+,13+,14-,15+,16-,17-,18+,19?,20-,21-/m0/s1
InChIKeyPDRIWHNWBPWLNX-VSFGJRKXSA-N
XLogP3.74
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
(1R,2S,4S,6S,7S,8S,11S,12S,15S,17S)-6,8,12-trimethyl-5-oxapentacyclo[9.8.0.02,8.04,7.012,17]nonadecan-15-ol
CID 16753309
(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
(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
(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
(3S,5R,8S,9S,10S,13R,14S,17S)-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 130339185
methyl (3R,5S,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70583998
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1OC2O[C@H]3C[C@@]24[C@@H]1CC[C@H]4[C@@H]1CC[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]13.
What is the InChIKey of (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?
The InChIKey is PDRIWHNWBPWLNX-VSFGJRKXSA-N. The full InChI is InChI=1S/C21H32O3/c1-11-15-5-6-16-14-4-3-12-9-13(22)7-8-20(12,2)18(14)17-10-21(15,16)19(23-11)24-17/h11-19,22H,3-10H2,1-2H3/t11-,12+,13+,14-,15+,16-,17-,18+,19?,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 332.48 g/mol, XLogP of 3.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131880569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).