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

C31H52O5 — CID 152796666

IUPAC(1S,2S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
SMILESC[C@H]1[C@@]23CC[C@]4(C)[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@H](O)C[C@@]4(C)[C@@H]2C[C@H](O)[C@H]2C(C)(C)[C@@H](O)CC[C@@]123
InChIInChI=1S/C31H52O5/c1-17-30-14-13-27(6)24(29(8)11-10-22(36-29)26(4,5)35)19(33)16-28(27,7)20(30)15-18(32)23-25(2,3)21(34)9-12-31(17,23)30/h17-24,32-35H,9-16H2,1-8H3/t17-,18-,19-,20-,21-,22-,23-,24-,27+,28-,29+,30-,31+/m0/s1
InChIKeySMEOTHINAKGKFY-GUZJPPGISA-N
MW504.75 g/mol
LogP4.68
Rot. Bonds2

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

(1S,2S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol (PubChem CID 152796666) has the molecular formula C31H52O5 and a molecular weight of 504.75 g/mol. Its IUPAC name is (1S,2S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol.

Molecular Properties

Compound Name(1S,2S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
PubChem CID152796666
Molecular FormulaC31H52O5
Molecular Weight504.75 g/mol
Exact Mass504.38
IUPAC Name(1S,2S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
SMILESC[C@H]1[C@@]23CC[C@]4(C)[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@H](O)C[C@@]4(C)[C@@H]2C[C@H](O)[C@H]2C(C)(C)[C@@H](O)CC[C@@]123
InChIInChI=1S/C31H52O5/c1-17-30-14-13-27(6)24(29(8)11-10-22(36-29)26(4,5)35)19(33)16-28(27,7)20(30)15-18(32)23-25(2,3)21(34)9-12-31(17,23)30/h17-24,32-35H,9-16H2,1-8H3/t17-,18-,19-,20-,21-,22-,23-,24-,27+,28-,29+,30-,31+/m0/s1
InChIKeySMEOTHINAKGKFY-GUZJPPGISA-N
XLogP4.68
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.75
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S,2S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol 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,3R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 166868713
(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
(3S,6R,8R,10R,12R,14R)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
CID 72699615
(3R,6R,8R,10R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 10719388
(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
[(1S,6S,8R,9S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,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-amino-3-methylbutanoate
CID 59576700
(3R,8R,10S,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 157054526
(3S,5R,8R,9R,10S,11R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 14587770
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol?
The IUPAC name of (1S,2S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol (CID 152796666) is (1S,2S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol.
What is the SMILES notation for (1S,2S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol?
The canonical SMILES for (1S,2S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol is C[C@H]1[C@@]23CC[C@]4(C)[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@H](O)C[C@@]4(C)[C@@H]2C[C@H](O)[C@H]2C(C)(C)[C@@H](O)CC[C@@]123.
What is the InChIKey of (1S,2S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol?
The InChIKey is SMEOTHINAKGKFY-GUZJPPGISA-N. The full InChI is InChI=1S/C31H52O5/c1-17-30-14-13-27(6)24(29(8)11-10-22(36-29)26(4,5)35)19(33)16-28(27,7)20(30)15-18(32)23-25(2,3)21(34)9-12-31(17,23)30/h17-24,32-35H,9-16H2,1-8H3/t17-,18-,19-,20-,21-,22-,23-,24-,27+,28-,29+,30-,31+/m0/s1.
What are the key properties of (1S,2S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol?
(1S,2S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol has a molecular weight of 504.75 g/mol, XLogP of 4.68, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol is sourced from PubChem (CID 152796666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).