(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(6S,7S,10S,12S,16R)-6,10-dihydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C36H62O10 — CID 46182994

IUPAC(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(6S,7S,10S,12S,16R)-6,10-dihydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)C1CC[C@@]2(C)C3C(O)CC4C5(CC[C@H](O)[C@]4(C)CO)CC35CC[C@]12C
InChIInChI=1S/C36H62O10/c1-19(7-8-25(31(2,3)44)46-30-28(43)27(42)26(41)22(16-37)45-30)20-9-11-34(6)29-21(39)15-23-32(4,18-38)24(40)10-12-35(23)17-36(29,35)14-13-33(20,34)5/h19-30,37-44H,7-18H2,1-6H3/t19-,20?,21?,22-,23?,24+,25-,26-,27+,28-,29?,30+,32-,33-,34+,35?,36?/m1/s1
InChIKeyYAUZZSQYUBXLCU-LSIJORGTSA-N
MW654.88 g/mol
LogP2.10
Rot. Bonds9

About (2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(6S,7S,10S,12S,16R)-6,10-dihydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(6S,7S,10S,12S,16R)-6,10-dihydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 46182994) has the molecular formula C36H62O10 and a molecular weight of 654.88 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(6S,7S,10S,12S,16R)-6,10-dihydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(6S,7S,10S,12S,16R)-6,10-dihydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID46182994
Molecular FormulaC36H62O10
Molecular Weight654.88 g/mol
Exact Mass654.43
IUPAC Name(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(6S,7S,10S,12S,16R)-6,10-dihydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)C1CC[C@@]2(C)C3C(O)CC4C5(CC[C@H](O)[C@]4(C)CO)CC35CC[C@]12C
InChIInChI=1S/C36H62O10/c1-19(7-8-25(31(2,3)44)46-30-28(43)27(42)26(41)22(16-37)45-30)20-9-11-34(6)29-21(39)15-23-32(4,18-38)24(40)10-12-35(23)17-36(29,35)14-13-33(20,34)5/h19-30,37-44H,7-18H2,1-6H3/t19-,20?,21?,22-,23?,24+,25-,26-,27+,28-,29?,30+,32-,33-,34+,35?,36?/m1/s1
InChIKeyYAUZZSQYUBXLCU-LSIJORGTSA-N
XLogP2.10
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.88
LogP ≤ 52.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(6S,7S,10S,12S,16R)-6,10-dihydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-6-[[(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-hydroxy-7-(hydroxymethyl)-15-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-2-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25172171
2-[6-(3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxy-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78116785
(2R,3R,4S,5S,6R)-2-[[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24721558
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,9R,10S,13R,14S)-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 171337406
2-[[6-[6-(3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-hydroxy-2-methylheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73320164
[2-hydroxy-6-(6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylheptan-3-yl] acetate
CID 162899131
2-[[3,4-dihydroxy-6-[(6R)-2-hydroxy-6-[(3S,9R,13R,14S,17R)-3-iodo-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 147219290
(3S,9R,13R,14S)-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-3-nitro-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 129103094
(2R,3R,4R,5R,6S)-2-[[(1S,3S,4S,6S,10S,11S,12S,16R)-4,10-dihydroxy-15-[(2R,5S)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methyloxane-3,4,5-triol
CID 10795440
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5R)-6-hydroxy-6-methyl-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 163063131
2-[[6-[(6R)-6-[(3S,9R,13R,14S,17R)-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90448494
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,8S,9R,11R,13R,14S,17R)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171337233

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(6S,7S,10S,12S,16R)-6,10-dihydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(6S,7S,10S,12S,16R)-6,10-dihydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46182994) is (2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(6S,7S,10S,12S,16R)-6,10-dihydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(6S,7S,10S,12S,16R)-6,10-dihydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(6S,7S,10S,12S,16R)-6,10-dihydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)C1CC[C@@]2(C)C3C(O)CC4C5(CC[C@H](O)[C@]4(C)CO)CC35CC[C@]12C.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(6S,7S,10S,12S,16R)-6,10-dihydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YAUZZSQYUBXLCU-LSIJORGTSA-N. The full InChI is InChI=1S/C36H62O10/c1-19(7-8-25(31(2,3)44)46-30-28(43)27(42)26(41)22(16-37)45-30)20-9-11-34(6)29-21(39)15-23-32(4,18-38)24(40)10-12-35(23)17-36(29,35)14-13-33(20,34)5/h19-30,37-44H,7-18H2,1-6H3/t19-,20?,21?,22-,23?,24+,25-,26-,27+,28-,29?,30+,32-,33-,34+,35?,36?/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(6S,7S,10S,12S,16R)-6,10-dihydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(6S,7S,10S,12S,16R)-6,10-dihydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 654.88 g/mol, XLogP of 2.10, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(6S,7S,10S,12S,16R)-6,10-dihydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46182994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).