methyl (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-carboxylate

C40H58O14 — CID 46918925

IUPACmethyl (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-carboxylate
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)OC)[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/C40H58O14/c1-17(2)19(4)24(41)14-18(3)26-29(44)30(45)27-22-9-8-20-15-21(10-12-39(20,5)23(22)11-13-40(26,27)6)52-38-33(48)34(32(47)35(54-38)36(49)50-7)53-37-31(46)28(43)25(42)16-51-37/h17-18,20-21,25,27-28,31-35,37-38,42-44,46-48H,4,8-16H2,1-3,5-7H3/t18-,20+,21+,25-,27+,28+,31-,32+,33-,34+,35+,37+,38-,39+,40-/m1/s1
InChIKeyOSSZCSYISLNNSL-SPFWUMELSA-N
MW762.89 g/mol
LogP2.33
Rot. Bonds10

About methyl (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-carboxylate

methyl (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-carboxylate (PubChem CID 46918925) has the molecular formula C40H58O14 and a molecular weight of 762.89 g/mol. Its IUPAC name is methyl (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-carboxylate.

Molecular Properties

Compound Namemethyl (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-carboxylate
PubChem CID46918925
Molecular FormulaC40H58O14
Molecular Weight762.89 g/mol
Exact Mass762.38
IUPAC Namemethyl (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-carboxylate
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)OC)[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/C40H58O14/c1-17(2)19(4)24(41)14-18(3)26-29(44)30(45)27-22-9-8-20-15-21(10-12-39(20,5)23(22)11-13-40(26,27)6)52-38-33(48)34(32(47)35(54-38)36(49)50-7)53-37-31(46)28(43)25(42)16-51-37/h17-18,20-21,25,27-28,31-35,37-38,42-44,46-48H,4,8-16H2,1-3,5-7H3/t18-,20+,21+,25-,27+,28+,31-,32+,33-,34+,35+,37+,38-,39+,40-/m1/s1
InChIKeyOSSZCSYISLNNSL-SPFWUMELSA-N
XLogP2.33
TPSA218.74 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.89
LogP ≤ 52.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl (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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (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-carboxylate?
The IUPAC name of methyl (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-carboxylate (CID 46918925) is methyl (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-carboxylate.
What is the SMILES notation for methyl (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-carboxylate?
The canonical SMILES for methyl (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-carboxylate 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)OC)[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 methyl (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-carboxylate?
The InChIKey is OSSZCSYISLNNSL-SPFWUMELSA-N. The full InChI is InChI=1S/C40H58O14/c1-17(2)19(4)24(41)14-18(3)26-29(44)30(45)27-22-9-8-20-15-21(10-12-39(20,5)23(22)11-13-40(26,27)6)52-38-33(48)34(32(47)35(54-38)36(49)50-7)53-37-31(46)28(43)25(42)16-51-37/h17-18,20-21,25,27-28,31-35,37-38,42-44,46-48H,4,8-16H2,1-3,5-7H3/t18-,20+,21+,25-,27+,28+,31-,32+,33-,34+,35+,37+,38-,39+,40-/m1/s1.
What are the key properties of methyl (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-carboxylate?
methyl (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-carboxylate has a molecular weight of 762.89 g/mol, XLogP of 2.33, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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-carboxylate is sourced from PubChem (CID 46918925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).