methyl (2S,3S,4S,5R,6R)-6-[[(3S,5S,9R,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate

C41H62O14 — CID 46919007

IUPACmethyl (2S,3S,4S,5R,6R)-6-[[(3S,5S,9R,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate
SMILESCC[C@@H](C(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2C3=CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)OC)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C41H62O14/c1-8-22(18(2)3)25(42)15-19(4)27-30(45)31(46)28-23-10-9-20-16-21(11-13-40(20,5)24(23)12-14-41(27,28)6)53-39-34(49)35(33(48)36(55-39)37(50)51-7)54-38-32(47)29(44)26(43)17-52-38/h10,18-22,24,26,28-29,32-36,38-39,43-45,47-49H,8-9,11-17H2,1-7H3/t19-,20+,21+,22-,24+,26-,28+,29+,32-,33+,34-,35+,36+,38+,39-,40+,41-/m1/s1
InChIKeyGATYMFMUWLJDGJ-RKGAECKXSA-N
MW778.93 g/mol
LogP2.66
Rot. Bonds11

About methyl (2S,3S,4S,5R,6R)-6-[[(3S,5S,9R,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-6-[[(3S,5S,9R,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate (PubChem CID 46919007) has the molecular formula C41H62O14 and a molecular weight of 778.93 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-6-[[(3S,5S,9R,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-6-[[(3S,5S,9R,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate
PubChem CID46919007
Molecular FormulaC41H62O14
Molecular Weight778.93 g/mol
Exact Mass778.41
IUPAC Namemethyl (2S,3S,4S,5R,6R)-6-[[(3S,5S,9R,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate
SMILESCC[C@@H](C(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2C3=CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)OC)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C41H62O14/c1-8-22(18(2)3)25(42)15-19(4)27-30(45)31(46)28-23-10-9-20-16-21(11-13-40(20,5)24(23)12-14-41(27,28)6)53-39-34(49)35(33(48)36(55-39)37(50)51-7)54-38-32(47)29(44)26(43)17-52-38/h10,18-22,24,26,28-29,32-36,38-39,43-45,47-49H,8-9,11-17H2,1-7H3/t19-,20+,21+,22-,24+,26-,28+,29+,32-,33+,34-,35+,36+,38+,39-,40+,41-/m1/s1
InChIKeyGATYMFMUWLJDGJ-RKGAECKXSA-N
XLogP2.66
TPSA218.74 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.93
LogP ≤ 52.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6R)-6-[[(3S,5S,9R,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-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)-6-[[(3S,5S,9R,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[[(3S,5S,9R,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate (CID 46919007) is methyl (2S,3S,4S,5R,6R)-6-[[(3S,5S,9R,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-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)-6-[[(3S,5S,9R,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-6-[[(3S,5S,9R,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate is CC[C@@H](C(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2C3=CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)OC)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-6-[[(3S,5S,9R,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate?
The InChIKey is GATYMFMUWLJDGJ-RKGAECKXSA-N. The full InChI is InChI=1S/C41H62O14/c1-8-22(18(2)3)25(42)15-19(4)27-30(45)31(46)28-23-10-9-20-16-21(11-13-40(20,5)24(23)12-14-41(27,28)6)53-39-34(49)35(33(48)36(55-39)37(50)51-7)54-38-32(47)29(44)26(43)17-52-38/h10,18-22,24,26,28-29,32-36,38-39,43-45,47-49H,8-9,11-17H2,1-7H3/t19-,20+,21+,22-,24+,26-,28+,29+,32-,33+,34-,35+,36+,38+,39-,40+,41-/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-6-[[(3S,5S,9R,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-6-[[(3S,5S,9R,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate has a molecular weight of 778.93 g/mol, XLogP of 2.66, 11 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)-6-[[(3S,5S,9R,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,9,11,12,14-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 46919007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).