(1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(4-fluoro-1,3-benzoxazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol

C31H42FNO4 — CID 167510166

IUPAC(1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(4-fluoro-1,3-benzoxazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol
SMILESCO[C@H]1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@@H]3C(CCc4nc5c(F)cccc5o4)CC[C@@]132
InChIInChI=1S/C31H42FNO4/c1-30-12-11-19(34)14-18(30)15-24(35)28-21-8-7-20-17(10-13-31(20,21)26(36-2)16-22(28)30)6-9-27-33-29-23(32)4-3-5-25(29)37-27/h3-5,17-22,24,26,28,34-35H,6-16H2,1-2H3/t17?,18-,19+,20+,21-,22-,24+,26-,28-,30-,31+/m0/s1
InChIKeyNNBQAMDWJIRFKU-DOCVQIMASA-N
MW511.68 g/mol
LogP5.91
Rot. Bonds4

About (1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(4-fluoro-1,3-benzoxazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol

(1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(4-fluoro-1,3-benzoxazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol (PubChem CID 167510166) has the molecular formula C31H42FNO4 and a molecular weight of 511.68 g/mol. Its IUPAC name is (1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(4-fluoro-1,3-benzoxazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol.

Molecular Properties

Compound Name(1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(4-fluoro-1,3-benzoxazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol
PubChem CID167510166
Molecular FormulaC31H42FNO4
Molecular Weight511.68 g/mol
Exact Mass511.31
IUPAC Name(1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(4-fluoro-1,3-benzoxazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol
SMILESCO[C@H]1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@@H]3C(CCc4nc5c(F)cccc5o4)CC[C@@]132
InChIInChI=1S/C31H42FNO4/c1-30-12-11-19(34)14-18(30)15-24(35)28-21-8-7-20-17(10-13-31(20,21)26(36-2)16-22(28)30)6-9-27-33-29-23(32)4-3-5-25(29)37-27/h3-5,17-22,24,26,28,34-35H,6-16H2,1-2H3/t17?,18-,19+,20+,21-,22-,24+,26-,28-,30-,31+/m0/s1
InChIKeyNNBQAMDWJIRFKU-DOCVQIMASA-N
XLogP5.91
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.68
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(4-fluoro-1,3-benzoxazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol with MolForge

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Related Compounds

1-(4,5-difluoro-2,3-dihydroindol-1-yl)-3-[(1R,2S,5R,6R,9R,10S,12S,13S,16R,18S,20R)-16,20-dihydroxy-10-methoxy-13-methyl-6-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]propan-1-one
CID 167510252
3-[(1R,2S,5R,6R,9R,10S,12S,13S,16R,18S,20R)-16,20-dihydroxy-10-methoxy-13-methyl-6-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]-1-(5-fluoro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)propan-1-one
CID 167510013
8-chloro-2-[(3R)-3-[(3R,5S,7R,8R,10S,13R,14S,17R)-3,7-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]butyl]-3,1-benzoxazin-4-one
CID 167510129
8-fluoro-2-[(3R)-3-[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3H-quinazolin-4-one
CID 167509812
(3R,5S,7R,8R,10S,12S,13R,14S,17R)-12-methoxy-10,13-dimethyl-17-[(3R)-1-quinazolin-2-ylpentan-3-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 167510414
5-amino-2-[(3R)-3-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1,3-oxazole-4-carbonitrile
CID 11027106
(3S,10S,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 24893786
methyl 3-[(3R,5S,7S,10S,13R,17R)-3,7-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]propanoate
CID 130196937
2-[(3R)-3-[(3R,5S,7R,8R,10S,13R,14S,17R)-3,7-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]butyl]-7-methyl-3,1-benzoxazin-4-one
CID 170259819
(3R,5R,7S,8R,9S,10S,13S,14S,16R,17S)-10,13-dimethyl-16-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 57386176
5-amino-2-[(4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]-1,3-oxazole-4-carbonitrile
CID 102427466
7-(diethylamino)-3-[5-[(3R)-3-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1,3,4-oxadiazol-2-yl]chromen-2-one
CID 154884241

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(4-fluoro-1,3-benzoxazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol?
The IUPAC name of (1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(4-fluoro-1,3-benzoxazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol (CID 167510166) is (1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(4-fluoro-1,3-benzoxazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol.
What is the SMILES notation for (1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(4-fluoro-1,3-benzoxazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol?
The canonical SMILES for (1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(4-fluoro-1,3-benzoxazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol is CO[C@H]1C[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@@]32C)[C@@H]2CC[C@@H]3C(CCc4nc5c(F)cccc5o4)CC[C@@]132.
What is the InChIKey of (1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(4-fluoro-1,3-benzoxazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol?
The InChIKey is NNBQAMDWJIRFKU-DOCVQIMASA-N. The full InChI is InChI=1S/C31H42FNO4/c1-30-12-11-19(34)14-18(30)15-24(35)28-21-8-7-20-17(10-13-31(20,21)26(36-2)16-22(28)30)6-9-27-33-29-23(32)4-3-5-25(29)37-27/h3-5,17-22,24,26,28,34-35H,6-16H2,1-2H3/t17?,18-,19+,20+,21-,22-,24+,26-,28-,30-,31+/m0/s1.
What are the key properties of (1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(4-fluoro-1,3-benzoxazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol?
(1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(4-fluoro-1,3-benzoxazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol has a molecular weight of 511.68 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,9R,10S,12S,13S,16R,18S,20R)-6-[2-(4-fluoro-1,3-benzoxazol-2-yl)ethyl]-10-methoxy-13-methylpentacyclo[10.8.0.02,9.05,9.013,18]icosane-16,20-diol is sourced from PubChem (CID 167510166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).