(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

C21H34O3 — CID 90382092

IUPAC(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
SMILESC[C@H]1OC(O)C23CC[C@H]4[C@@H](CC[C@H]5C[C@H](O)CC[C@@]54C)[C@@H]2CC[C@H]13
InChIInChI=1S/C21H34O3/c1-12-16-5-6-18-15-4-3-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)19(23)24-12/h12-19,22-23H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17+,18+,19?,20+,21?/m1/s1
InChIKeyZGMMKFKUROZMDN-UUHPFQTJSA-N
MW334.50 g/mol
LogP3.72
Rot. Bonds

About (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

(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 (PubChem CID 90382092) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90382092
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(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
SMILESC[C@H]1OC(O)C23CC[C@H]4[C@@H](CC[C@H]5C[C@H](O)CC[C@@]54C)[C@@H]2CC[C@H]13
InChIInChI=1S/C21H34O3/c1-12-16-5-6-18-15-4-3-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)19(23)24-12/h12-19,22-23H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17+,18+,19?,20+,21?/m1/s1
InChIKeyZGMMKFKUROZMDN-UUHPFQTJSA-N
XLogP3.72
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(3S,5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124916576
(3R,5S,8R,9S,10S,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-3,17-diol
CID 15818
(3R,5S,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124769024
(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 142201786
(3S,5R,8S,9R,10R,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-3,17-diol
CID 1150501
(3R,10S,13S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 53477690
(3S,5R,8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 927753
(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
(3S,5S,8R,9S,10S,13S,14S,17S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
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CID 87549788
(3R,8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101071552

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1OC(O)C23CC[C@H]4[C@@H](CC[C@H]5C[C@H](O)CC[C@@]54C)[C@@H]2CC[C@H]13.
What is the InChIKey of (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?
The InChIKey is ZGMMKFKUROZMDN-UUHPFQTJSA-N. The full InChI is InChI=1S/C21H34O3/c1-12-16-5-6-18-15-4-3-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)19(23)24-12/h12-19,22-23H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17+,18+,19?,20+,21?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 334.50 g/mol, XLogP of 3.72, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90382092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).