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

C35H60O11 — CID 162936815

IUPAC(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
SMILESCO[C@@H]1[C@@H](O)[C@H](OC[C@@H](C)[C@H](C)/C=C/[C@@H](C)[C@H]2C[C@@H](O)[C@@H]3[C@]2(C)CC[C@@H]2[C@@]4(C)CC[C@H](O)[C@H](O)[C@@H]4[C@@H](O)C[C@]23O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C35H60O11/c1-17(19(3)16-45-32-29(42)30(44-6)28(41)24(15-36)46-32)7-8-18(2)20-13-22(38)31-33(20,4)12-10-25-34(5)11-9-21(37)27(40)26(34)23(39)14-35(25,31)43/h7-8,17-32,36-43H,9-16H2,1-6H3/b8-7+/t17-,18-,19-,20-,21+,22-,23+,24-,25-,26+,27+,28-,29-,30+,31-,32-,33-,34-,35+/m1/s1
InChIKeyVSWWWMCNOMKPOX-QUDMDGKISA-N
MW656.85 g/mol
LogP0.97
Rot. Bonds9

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

(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol (PubChem CID 162936815) has the molecular formula C35H60O11 and a molecular weight of 656.85 g/mol. Its IUPAC name is (3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol.

Molecular Properties

Compound Name(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
PubChem CID162936815
Molecular FormulaC35H60O11
Molecular Weight656.85 g/mol
Exact Mass656.41
IUPAC Name(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
SMILESCO[C@@H]1[C@@H](O)[C@H](OC[C@@H](C)[C@H](C)/C=C/[C@@H](C)[C@H]2C[C@@H](O)[C@@H]3[C@]2(C)CC[C@@H]2[C@@]4(C)CC[C@H](O)[C@H](O)[C@@H]4[C@@H](O)C[C@]23O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C35H60O11/c1-17(19(3)16-45-32-29(42)30(44-6)28(41)24(15-36)46-32)7-8-18(2)20-13-22(38)31-33(20,4)12-10-25-34(5)11-9-21(37)27(40)26(34)23(39)14-35(25,31)43/h7-8,17-32,36-43H,9-16H2,1-6H3/b8-7+/t17-,18-,19-,20-,21+,22-,23+,24-,25-,26+,27+,28-,29-,30+,31-,32-,33-,34-,35+/m1/s1
InChIKeyVSWWWMCNOMKPOX-QUDMDGKISA-N
XLogP0.97
TPSA189.53 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.85
LogP ≤ 50.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
CID 45115523
(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
CID 44559481
(3S,4R,6S,8S,10S,13R,15R,17R)-17-[(E,2R,5R)-5-[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
CID 163115437
(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R)-6-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
CID 162956207
(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R,6S)-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
CID 162848049
(3S,4R,6S,8S,10S,13R,15S,16R,17R)-17-[5-[[(2R,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethoxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol
CID 163002669
[(3R,4R,5R,6R)-5-hydroxy-4-methoxy-6-[(6R)-2-methyl-3-methylidene-6-[(3S,4R,6S,8S,10S,13R,15R,17R)-3,4,6,8,15-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptoxy]oxan-3-yl] hydrogen sulfate
CID 163066204
(3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
CID 42617932
(3S,4R,5S,6R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
CID 44566288
[(2R,3S,4R,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-5-hydroxy-2-[(2R,6R)-2-methyl-3-methylidene-6-[(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-3,4,6,8,15-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptoxy]oxan-4-yl] hydrogen sulfate
CID 163106819
(3S,5S,6S,8S,9S,10S,13R,14S,15S,16R,17R)-17-[(E,2R,5R,6S)-5,6-dimethyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
CID 162861261
17-[5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol
CID 74052620

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol?
The IUPAC name of (3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol (CID 162936815) is (3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol.
What is the SMILES notation for (3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol?
The canonical SMILES for (3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol is CO[C@@H]1[C@@H](O)[C@H](OC[C@@H](C)[C@H](C)/C=C/[C@@H](C)[C@H]2C[C@@H](O)[C@@H]3[C@]2(C)CC[C@@H]2[C@@]4(C)CC[C@H](O)[C@H](O)[C@@H]4[C@@H](O)C[C@]23O)O[C@H](CO)[C@H]1O.
What is the InChIKey of (3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol?
The InChIKey is VSWWWMCNOMKPOX-QUDMDGKISA-N. The full InChI is InChI=1S/C35H60O11/c1-17(19(3)16-45-32-29(42)30(44-6)28(41)24(15-36)46-32)7-8-18(2)20-13-22(38)31-33(20,4)12-10-25-34(5)11-9-21(37)27(40)26(34)23(39)14-35(25,31)43/h7-8,17-32,36-43H,9-16H2,1-6H3/b8-7+/t17-,18-,19-,20-,21+,22-,23+,24-,25-,26+,27+,28-,29-,30+,31-,32-,33-,34-,35+/m1/s1.
What are the key properties of (3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol?
(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol has a molecular weight of 656.85 g/mol, XLogP of 0.97, 9 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol is sourced from PubChem (CID 162936815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).