(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-9,14-diol

C30H48F2O4 — CID 164789078

IUPAC(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-9,14-diol
SMILESCC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)C(F)(F)CC[C@@]56C[C@@]46CC[C@]23C)O1
InChIInChI=1S/C30H48F2O4/c1-23(2)21-17(33)14-19-26(6)15-18(34)22(27(7)9-8-20(36-27)24(3,4)35)25(26,5)10-11-28(19)16-29(21,28)12-13-30(23,31)32/h17-22,33-35H,8-16H2,1-7H3/t17-,18-,19-,20-,21-,22-,25+,26-,27+,28-,29+/m0/s1
InChIKeyKUQPXALXGHFWOC-MDDMNSTMSA-N
MW510.71 g/mol
LogP5.71
Rot. Bonds2

About (1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-9,14-diol

(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-9,14-diol (PubChem CID 164789078) has the molecular formula C30H48F2O4 and a molecular weight of 510.71 g/mol. Its IUPAC name is (1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-9,14-diol.

Molecular Properties

Compound Name(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-9,14-diol
PubChem CID164789078
Molecular FormulaC30H48F2O4
Molecular Weight510.71 g/mol
Exact Mass510.35
IUPAC Name(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-9,14-diol
SMILESCC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)C(F)(F)CC[C@@]56C[C@@]46CC[C@]23C)O1
InChIInChI=1S/C30H48F2O4/c1-23(2)21-17(33)14-19-26(6)15-18(34)22(27(7)9-8-20(36-27)24(3,4)35)25(26,5)10-11-28(19)16-29(21,28)12-13-30(23,31)32/h17-22,33-35H,8-16H2,1-7H3/t17-,18-,19-,20-,21-,22-,25+,26-,27+,28-,29+/m0/s1
InChIKeyKUQPXALXGHFWOC-MDDMNSTMSA-N
XLogP5.71
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.71
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-9,14-diol with MolForge

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Related Compounds

(1R,3R,6R,8R,9S,11S,12S,14S,15R,16R)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
CID 99639243
(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
CID 154730564
(1S,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
CID 59576676
[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[2-[2-[2-(trifluoromethylamino)ethoxy]ethoxy]ethoxy]acetate
CID 164789082
[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[[(2R)-2-(bromoamino)-3-sulfanylpropanoyl]amino]acetate
CID 164789108
(2R,3R,4R,5R)-2-[[(1S,3R,6R,8R,9R,11R,12S,14S,15S,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
CID 124939390
(2S,3R,5R)-2-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
CID 118696045
[(1R,3R,6S,8S,9S,11S,12S,14R,15R,16R)-9-acetyloxy-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 99568116
[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-6,6-difluoro-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-oxo-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;(1S,3R,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one;(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
CID 164996879
(2S,3S,4S,5R,6S)-2-[[(1S,3R,6S,8R,9S,11R,12S,14S,15S,16R)-9,14-dihydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124901345
(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45036069
(2S,3R,4S,5R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
CID 162910903

Frequently Asked Questions

What is the IUPAC name of (1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-9,14-diol?
The IUPAC name of (1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-9,14-diol (CID 164789078) is (1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-9,14-diol.
What is the SMILES notation for (1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-9,14-diol?
The canonical SMILES for (1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-9,14-diol is CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)C(F)(F)CC[C@@]56C[C@@]46CC[C@]23C)O1.
What is the InChIKey of (1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-9,14-diol?
The InChIKey is KUQPXALXGHFWOC-MDDMNSTMSA-N. The full InChI is InChI=1S/C30H48F2O4/c1-23(2)21-17(33)14-19-26(6)15-18(34)22(27(7)9-8-20(36-27)24(3,4)35)25(26,5)10-11-28(19)16-29(21,28)12-13-30(23,31)32/h17-22,33-35H,8-16H2,1-7H3/t17-,18-,19-,20-,21-,22-,25+,26-,27+,28-,29+/m0/s1.
What are the key properties of (1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-9,14-diol?
(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-9,14-diol has a molecular weight of 510.71 g/mol, XLogP of 5.71, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-9,14-diol is sourced from PubChem (CID 164789078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).