(2S,3R,4R,5R,6S)-2-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-6-methyloxane-3,4,5-triol

C24H34O6 — CID 172852152

IUPAC(2S,3R,4R,5R,6S)-2-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@H](OC2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H34O6/c1-12-20(26)21(27)22(28)23(29-12)30-19-8-7-18-17-5-3-13-11-14(25)4-6-15(13)16(17)9-10-24(18,19)2/h4,6,11-12,16-23,25-28H,3,5,7-10H2,1-2H3/t12-,16+,17+,18-,19?,20-,21+,22+,23+,24-/m0/s1
InChIKeyYFECVKKLJUPYRJ-PDXZMRHKSA-N
MW418.53 g/mol
LogP2.46
Rot. Bonds2

About (2S,3R,4R,5R,6S)-2-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-6-methyloxane-3,4,5-triol (PubChem CID 172852152) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6S)-2-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-6-methyloxane-3,4,5-triol
PubChem CID172852152
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name(2S,3R,4R,5R,6S)-2-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@H](OC2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H34O6/c1-12-20(26)21(27)22(28)23(29-12)30-19-8-7-18-17-5-3-13-11-14(25)4-6-15(13)16(17)9-10-24(18,19)2/h4,6,11-12,16-23,25-28H,3,5,7-10H2,1-2H3/t12-,16+,17+,18-,19?,20-,21+,22+,23+,24-/m0/s1
InChIKeyYFECVKKLJUPYRJ-PDXZMRHKSA-N
XLogP2.46
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5R,6S)-2-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-6-methyloxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
CID 126968800
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8S,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate
CID 71355898
sodium (8R,9S,13S,14S,17S)-13-methyl-17-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-olate
CID 102102163
13-methyl-17-propan-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 165146086
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-16,16,17-trideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
CID 169440007
ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 142613703
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
(8R,9S,13S,14S)-13-methyl-17-octoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 70017297
ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;methanol
CID 142399101

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-2-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5R,6S)-2-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-6-methyloxane-3,4,5-triol (CID 172852152) is (2S,3R,4R,5R,6S)-2-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5R,6S)-2-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@H](OC2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6S)-2-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-6-methyloxane-3,4,5-triol?
The InChIKey is YFECVKKLJUPYRJ-PDXZMRHKSA-N. The full InChI is InChI=1S/C24H34O6/c1-12-20(26)21(27)22(28)23(29-12)30-19-8-7-18-17-5-3-13-11-14(25)4-6-15(13)16(17)9-10-24(18,19)2/h4,6,11-12,16-23,25-28H,3,5,7-10H2,1-2H3/t12-,16+,17+,18-,19?,20-,21+,22+,23+,24-/m0/s1.
What are the key properties of (2S,3R,4R,5R,6S)-2-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-6-methyloxane-3,4,5-triol?
(2S,3R,4R,5R,6S)-2-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-6-methyloxane-3,4,5-triol has a molecular weight of 418.53 g/mol, XLogP of 2.46, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6S)-2-[[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 172852152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).