(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

C26H44O6 — CID 162956207

IUPAC(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
SMILESC[C@H](/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)[C@H](O)[C@@H]3[C@@H](O)C[C@]12O)CO
InChIInChI=1S/C26H44O6/c1-14(13-27)5-6-15(2)16-11-18(29)23-24(16,3)10-8-20-25(4)9-7-17(28)22(31)21(25)19(30)12-26(20,23)32/h5-6,14-23,27-32H,7-13H2,1-4H3/b6-5+/t14-,15-,16-,17+,18-,19+,20-,21+,22+,23-,24-,25-,26+/m1/s1
InChIKeySLZPIGPCASURLO-HTOWHDALSA-N
MW452.63 g/mol
LogP1.85
Rot. Bonds4

About (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

(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 (PubChem CID 162956207) has the molecular formula C26H44O6 and a molecular weight of 452.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162956207
Molecular FormulaC26H44O6
Molecular Weight452.63 g/mol
Exact Mass452.31
IUPAC Name(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
SMILESC[C@H](/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)[C@H](O)[C@@H]3[C@@H](O)C[C@]12O)CO
InChIInChI=1S/C26H44O6/c1-14(13-27)5-6-15(2)16-11-18(29)23-24(16,3)10-8-20-25(4)9-7-17(28)22(31)21(25)19(30)12-26(20,23)32/h5-6,14-23,27-32H,7-13H2,1-4H3/b6-5+/t14-,15-,16-,17+,18-,19+,20-,21+,22+,23-,24-,25-,26+/m1/s1
InChIKeySLZPIGPCASURLO-HTOWHDALSA-N
XLogP1.85
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.63
LogP ≤ 51.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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)-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 with MolForge

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Related Compounds

(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,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
(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
(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,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,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,5R,6S,8S,9S,10S,13R,14R,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-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 163000869
(3S,4R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyethyl]-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 137325104
(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-17-[(E,2R,5R,6R)-5-ethyl-6,7-dihydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,6,8,15-pentol
CID 11799880
[(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,5S,6S,8S,9R,10S,13R,14S,15R,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(E,2S,5R)-6-methyl-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 162814270

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)[C@H](O)[C@@H]3[C@@H](O)C[C@]12O)CO.
What is the InChIKey of (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?
The InChIKey is SLZPIGPCASURLO-HTOWHDALSA-N. The full InChI is InChI=1S/C26H44O6/c1-14(13-27)5-6-15(2)16-11-18(29)23-24(16,3)10-8-20-25(4)9-7-17(28)22(31)21(25)19(30)12-26(20,23)32/h5-6,14-23,27-32H,7-13H2,1-4H3/b6-5+/t14-,15-,16-,17+,18-,19+,20-,21+,22+,23-,24-,25-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.63 g/mol, XLogP of 1.85, 4 rotatable bonds, 6 hydrogen bond donors, and 6 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)-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 is sourced from PubChem (CID 162956207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).