(2R,3R,4S,5R,6R)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,5-diol

C37H58O10 — CID 163110666

IUPAC(2R,3R,4S,5R,6R)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,5-diol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2c3ccc4c(c3CC[C@]12C)CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H]1O)C4
InChIInChI=1S/C37H58O10/c1-19(2)6-5-7-20(3)26-12-13-27-25-10-8-21-16-22(9-11-23(21)24(25)14-15-37(26,27)4)44-36-33(43)34(31(41)29(18-39)46-36)47-35-32(42)30(40)28(17-38)45-35/h8,10,19-20,22,26-36,38-43H,5-7,9,11-18H2,1-4H3/t20-,22+,26-,27+,28-,29-,30-,31-,32+,33-,34+,35+,36-,37-/m1/s1
InChIKeyLACDEYUGMGYDDM-LNMQEJBNSA-N
MW662.86 g/mol
LogP2.73
Rot. Bonds11

About (2R,3R,4S,5R,6R)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,5-diol

(2R,3R,4S,5R,6R)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,5-diol (PubChem CID 163110666) has the molecular formula C37H58O10 and a molecular weight of 662.86 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,5-diol
PubChem CID163110666
Molecular FormulaC37H58O10
Molecular Weight662.86 g/mol
Exact Mass662.40
IUPAC Name(2R,3R,4S,5R,6R)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,5-diol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2c3ccc4c(c3CC[C@]12C)CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H]1O)C4
InChIInChI=1S/C37H58O10/c1-19(2)6-5-7-20(3)26-12-13-27-25-10-8-21-16-22(9-11-23(21)24(25)14-15-37(26,27)4)44-36-33(43)34(31(41)29(18-39)46-36)47-35-32(42)30(40)28(17-38)45-35/h8,10,19-20,22,26-36,38-43H,5-7,9,11-18H2,1-4H3/t20-,22+,26-,27+,28-,29-,30-,31-,32+,33-,34+,35+,36-,37-/m1/s1
InChIKeyLACDEYUGMGYDDM-LNMQEJBNSA-N
XLogP2.73
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.86
LogP ≤ 52.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S,5R,6R)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,5-diol with MolForge

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Related Compounds

4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,5-diol
CID 163110665
(3S,7R,8S,9S,10S,13R,14S,17R)-3-[(2R,3S,4S,5R,6S)-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
CID 162962714
[(3R,13S,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 100889173
(3S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 10619946
(2R,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 11389333
(2R,3R,4S,5S,6R)-2-[[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101204159
(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172870326
(2S,3R,4S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,5S)-3-[2-[(1R,3aS,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154735105
(2S,3S,4R,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54765226
(2S,3R,4R,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54763940
(2S,3R,4S,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-6,7-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54763942
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57413291

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5R,6R)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,5-diol (CID 163110666) is (2R,3R,4S,5R,6R)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5R,6R)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,5-diol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2c3ccc4c(c3CC[C@]12C)CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H]1O)C4.
What is the InChIKey of (2R,3R,4S,5R,6R)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,5-diol?
The InChIKey is LACDEYUGMGYDDM-LNMQEJBNSA-N. The full InChI is InChI=1S/C37H58O10/c1-19(2)6-5-7-20(3)26-12-13-27-25-10-8-21-16-22(9-11-23(21)24(25)14-15-37(26,27)4)44-36-33(43)34(31(41)29(18-39)46-36)47-35-32(42)30(40)28(17-38)45-35/h8,10,19-20,22,26-36,38-43H,5-7,9,11-18H2,1-4H3/t20-,22+,26-,27+,28-,29-,30-,31-,32+,33-,34+,35+,36-,37-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,5-diol?
(2R,3R,4S,5R,6R)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,5-diol has a molecular weight of 662.86 g/mol, XLogP of 2.73, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[[(3S,13R,14R,17R)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-3,5-diol is sourced from PubChem (CID 163110666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).