(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(E,2R,5R)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

C39H64O14 — CID 162869142

IUPAC(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(E,2R,5R)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
SMILESCO[C@H]1[C@H](O[C@@H]2C=C3[C@H](O)C[C@@]4(O)[C@@H]5[C@@H](O)[C@H](O)[C@H]([C@H](C)/C=C/[C@H](CO[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)C)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)OC[C@@H](O)[C@@H]1O
InChIInChI=1S/C39H64O14/c1-18(2)20(16-50-35-32(47)29(44)25(15-40)53-35)8-7-19(3)27-30(45)31(46)34-38(27,5)12-10-26-37(4)11-9-21(13-22(37)23(41)14-39(26,34)48)52-36-33(49-6)28(43)24(42)17-51-36/h7-8,13,18-21,23-36,40-48H,9-12,14-17H2,1-6H3/b8-7+/t19-,20-,21+,23-,24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37+,38-,39+/m1/s1
InChIKeyHIIDIXVSFQSSFA-WZXKBYHUSA-N
MW756.93 g/mol
LogP-0.01
Rot. Bonds11

About (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(E,2R,5R)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(E,2R,5R)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol (PubChem CID 162869142) has the molecular formula C39H64O14 and a molecular weight of 756.93 g/mol. Its IUPAC name is (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(E,2R,5R)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol.

Molecular Properties

Compound Name(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(E,2R,5R)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
PubChem CID162869142
Molecular FormulaC39H64O14
Molecular Weight756.93 g/mol
Exact Mass756.43
IUPAC Name(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(E,2R,5R)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
SMILESCO[C@H]1[C@H](O[C@@H]2C=C3[C@H](O)C[C@@]4(O)[C@@H]5[C@@H](O)[C@H](O)[C@H]([C@H](C)/C=C/[C@H](CO[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)C)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)OC[C@@H](O)[C@@H]1O
InChIInChI=1S/C39H64O14/c1-18(2)20(16-50-35-32(47)29(44)25(15-40)53-35)8-7-19(3)27-30(45)31(46)34-38(27,5)12-10-26-37(4)11-9-21(13-22(37)23(41)14-39(26,34)48)52-36-33(49-6)28(43)24(42)17-51-36/h7-8,13,18-21,23-36,40-48H,9-12,14-17H2,1-6H3/b8-7+/t19-,20-,21+,23-,24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37+,38-,39+/m1/s1
InChIKeyHIIDIXVSFQSSFA-WZXKBYHUSA-N
XLogP-0.01
TPSA228.22 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.93
LogP ≤ 5-0.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(E,2R,5R)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol with MolForge

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CID 6364534

Frequently Asked Questions

What is the IUPAC name of (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(E,2R,5R)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol?
The IUPAC name of (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(E,2R,5R)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol (CID 162869142) is (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(E,2R,5R)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol.
What is the SMILES notation for (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(E,2R,5R)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol?
The canonical SMILES for (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(E,2R,5R)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol is CO[C@H]1[C@H](O[C@@H]2C=C3[C@H](O)C[C@@]4(O)[C@@H]5[C@@H](O)[C@H](O)[C@H]([C@H](C)/C=C/[C@H](CO[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)C)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)OC[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(E,2R,5R)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol?
The InChIKey is HIIDIXVSFQSSFA-WZXKBYHUSA-N. The full InChI is InChI=1S/C39H64O14/c1-18(2)20(16-50-35-32(47)29(44)25(15-40)53-35)8-7-19(3)27-30(45)31(46)34-38(27,5)12-10-26-37(4)11-9-21(13-22(37)23(41)14-39(26,34)48)52-36-33(49-6)28(43)24(42)17-51-36/h7-8,13,18-21,23-36,40-48H,9-12,14-17H2,1-6H3/b8-7+/t19-,20-,21+,23-,24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37+,38-,39+/m1/s1.
What are the key properties of (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(E,2R,5R)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol?
(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(E,2R,5R)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol has a molecular weight of 756.93 g/mol, XLogP of -0.01, 11 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(E,2R,5R)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol is sourced from PubChem (CID 162869142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).