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

C33H58O9 — CID 162848731

IUPAC(3S,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
SMILESCO[C@@H]1[C@@H](O)[C@H](O[C@@H](CC[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[C@H]4[C@@H](O)C[C@]23O)C(C)C)OC[C@H]1O
InChIInChI=1S/C33H58O9/c1-17(2)25(42-30-27(38)28(40-6)24(37)16-41-30)8-7-18(3)20-14-22(35)29-32(20,5)12-10-26-31(4)11-9-19(34)13-21(31)23(36)15-33(26,29)39/h17-30,34-39H,7-16H2,1-6H3/t18-,19+,20-,21+,22-,23+,24-,25+,26-,27-,28+,29-,30+,31+,32-,33+/m1/s1
InChIKeyPBCGIJBWPSEVKN-BMCBYDJPSA-N
MW598.82 g/mol
LogP2.61
Rot. Bonds8

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

(3S,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol (PubChem CID 162848731) has the molecular formula C33H58O9 and a molecular weight of 598.82 g/mol. Its IUPAC name is (3S,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol.

Molecular Properties

Compound Name(3S,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
PubChem CID162848731
Molecular FormulaC33H58O9
Molecular Weight598.82 g/mol
Exact Mass598.41
IUPAC Name(3S,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
SMILESCO[C@@H]1[C@@H](O)[C@H](O[C@@H](CC[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[C@H]4[C@@H](O)C[C@]23O)C(C)C)OC[C@H]1O
InChIInChI=1S/C33H58O9/c1-17(2)25(42-30-27(38)28(40-6)24(37)16-41-30)8-7-18(3)20-14-22(35)29-32(20,5)12-10-26-31(4)11-9-19(34)13-21(31)23(36)15-33(26,29)39/h17-30,34-39H,7-16H2,1-6H3/t18-,19+,20-,21+,22-,23+,24-,25+,26-,27-,28+,29-,30+,31+,32-,33+/m1/s1
InChIKeyPBCGIJBWPSEVKN-BMCBYDJPSA-N
XLogP2.61
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.82
LogP ≤ 52.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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

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Related Compounds

(3S,6S,8S,10S,13R,15R)-17-[(2R,5S)-5-[3,4-dihydroxy-5-[(5-hydroxy-3,4-dimethoxyoxan-2-yl)oxymethyl]oxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
CID 163054896
(3S,5S,6S,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-[(2R,3R,4S,5S)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
CID 15226013
(2S,3R,4S,5R)-2-[[(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2S,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]phenanthren-3-yl]oxy]oxane-3,4,5-triol
CID 162898732
(3S,6R,8S,10S,13R,17R)-17-[(2R,5S)-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]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
CID 42616059
[(8S,9R,10S,13R,14S,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-[(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]phenanthren-3-yl] hydrogen sulfate
CID 102272719
sodium [(3S,6S,8S,10S,13R,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-(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]phenanthren-3-yl] sulfate
CID 23426109
[3-hydroxy-5-[(3S,6R)-2-methyl-6-[(3S,6S,8S,10S,13R,17R)-3,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxolan-2-yl]methyl hydrogen sulfate
CID 23427981
[(3S,6S,8S,10S,13R,15S,17R)-3,8,15-trihydroxy-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
CID 163151569
(3S,5S,6R,7R,8S,9R,10S,13R,14S,15S,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,7,8,15-pentol
CID 163075519
(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-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-3,6,8,15-tetrol
CID 15384995
[3,4,5-trihydroxy-6-[2-methyl-6-[6,8,15-trihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxan-2-yl]methyl hydrogen sulfate
CID 74052505
[(3S,6S,8S,10S,13R,15S,17R)-17-[(2R,5S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methylheptan-2-yl]-3,8,15-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
CID 163173215

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol?
The IUPAC name of (3S,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol (CID 162848731) is (3S,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol.
What is the SMILES notation for (3S,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol?
The canonical SMILES for (3S,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol is CO[C@@H]1[C@@H](O)[C@H](O[C@@H](CC[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[C@H]4[C@@H](O)C[C@]23O)C(C)C)OC[C@H]1O.
What is the InChIKey of (3S,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol?
The InChIKey is PBCGIJBWPSEVKN-BMCBYDJPSA-N. The full InChI is InChI=1S/C33H58O9/c1-17(2)25(42-30-27(38)28(40-6)24(37)16-41-30)8-7-18(3)20-14-22(35)29-32(20,5)12-10-26-31(4)11-9-19(34)13-21(31)23(36)15-33(26,29)39/h17-30,34-39H,7-16H2,1-6H3/t18-,19+,20-,21+,22-,23+,24-,25+,26-,27-,28+,29-,30+,31+,32-,33+/m1/s1.
What are the key properties of (3S,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol?
(3S,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol has a molecular weight of 598.82 g/mol, XLogP of 2.61, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol is sourced from PubChem (CID 162848731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).