(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(3S,5S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

C39H56O14 — CID 46918736

IUPAC(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(3S,5S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
SMILESC=C(C(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]2O)C[C@@H]1CC3)C(C)C
InChIInChI=1S/C39H56O14/c1-16(2)18(4)23(40)13-17(3)25-28(43)29(44)26-21-8-7-19-14-20(9-11-38(19,5)22(21)10-12-39(25,26)6)51-37-32(47)33(31(46)34(53-37)35(48)49)52-36-30(45)27(42)24(41)15-50-36/h16-17,19-20,24,26-27,30-34,36-37,41-43,45-47H,4,7-15H2,1-3,5-6H3,(H,48,49)/t17-,19+,20+,24-,26+,27+,30-,31+,32-,33+,34+,36+,37-,38+,39-/m1/s1
InChIKeyUANGRNNMWQIQDF-JPMZEALRSA-N
MW748.86 g/mol
LogP2.24
Rot. Bonds10

About (2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(3S,5S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(3S,5S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 46918736) has the molecular formula C39H56O14 and a molecular weight of 748.86 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(3S,5S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(3S,5S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID46918736
Molecular FormulaC39H56O14
Molecular Weight748.86 g/mol
Exact Mass748.37
IUPAC Name(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(3S,5S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
SMILESC=C(C(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]2O)C[C@@H]1CC3)C(C)C
InChIInChI=1S/C39H56O14/c1-16(2)18(4)23(40)13-17(3)25-28(43)29(44)26-21-8-7-19-14-20(9-11-38(19,5)22(21)10-12-39(25,26)6)51-37-32(47)33(31(46)34(53-37)35(48)49)52-36-30(45)27(42)24(41)15-50-36/h16-17,19-20,24,26-27,30-34,36-37,41-43,45-47H,4,7-15H2,1-3,5-6H3,(H,48,49)/t17-,19+,20+,24-,26+,27+,30-,31+,32-,33+,34+,36+,37-,38+,39-/m1/s1
InChIKeyUANGRNNMWQIQDF-JPMZEALRSA-N
XLogP2.24
TPSA229.74 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.86
LogP ≤ 52.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(3S,5S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(3S,5S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(3S,5S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (CID 46918736) is (2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(3S,5S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(3S,5S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(3S,5S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is C=C(C(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]2O)C[C@@H]1CC3)C(C)C.
What is the InChIKey of (2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(3S,5S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?
The InChIKey is UANGRNNMWQIQDF-JPMZEALRSA-N. The full InChI is InChI=1S/C39H56O14/c1-16(2)18(4)23(40)13-17(3)25-28(43)29(44)26-21-8-7-19-14-20(9-11-38(19,5)22(21)10-12-39(25,26)6)51-37-32(47)33(31(46)34(53-37)35(48)49)52-36-30(45)27(42)24(41)15-50-36/h16-17,19-20,24,26-27,30-34,36-37,41-43,45-47H,4,7-15H2,1-3,5-6H3,(H,48,49)/t17-,19+,20+,24-,26+,27+,30-,31+,32-,33+,34+,36+,37-,38+,39-/m1/s1.
What are the key properties of (2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(3S,5S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(3S,5S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 748.86 g/mol, XLogP of 2.24, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(3S,5S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 46918736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).