(3R,4S,5S,6R)-2-[[(4bS,8S,8aR)-4-hydroxy-8-(hydroxymethyl)-2-(1-hydroxypropan-2-yl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C26H40O9 — CID 100915370

IUPAC(3R,4S,5S,6R)-2-[[(4bS,8S,8aR)-4-hydroxy-8-(hydroxymethyl)-2-(1-hydroxypropan-2-yl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(CO)c1cc2c(c(O)c1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)CCC[C@](C)(CO)[C@@H]1CC2
InChIInChI=1S/C26H40O9/c1-13(10-27)15-9-14-5-6-17-25(2,12-29)7-4-8-26(17,3)18(14)20(31)23(15)35-24-22(33)21(32)19(30)16(11-28)34-24/h9,13,16-17,19,21-22,24,27-33H,4-8,10-12H2,1-3H3/t13?,16-,17+,19-,21+,22-,24?,25-,26+/m1/s1
InChIKeyVSUMZNUKRWYGSQ-GRCNWWGRSA-N
MW496.60 g/mol
LogP0.67
Rot. Bonds6

About (3R,4S,5S,6R)-2-[[(4bS,8S,8aR)-4-hydroxy-8-(hydroxymethyl)-2-(1-hydroxypropan-2-yl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4S,5S,6R)-2-[[(4bS,8S,8aR)-4-hydroxy-8-(hydroxymethyl)-2-(1-hydroxypropan-2-yl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 100915370) has the molecular formula C26H40O9 and a molecular weight of 496.60 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[[(4bS,8S,8aR)-4-hydroxy-8-(hydroxymethyl)-2-(1-hydroxypropan-2-yl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-[[(4bS,8S,8aR)-4-hydroxy-8-(hydroxymethyl)-2-(1-hydroxypropan-2-yl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID100915370
Molecular FormulaC26H40O9
Molecular Weight496.60 g/mol
Exact Mass496.27
IUPAC Name(3R,4S,5S,6R)-2-[[(4bS,8S,8aR)-4-hydroxy-8-(hydroxymethyl)-2-(1-hydroxypropan-2-yl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(CO)c1cc2c(c(O)c1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)CCC[C@](C)(CO)[C@@H]1CC2
InChIInChI=1S/C26H40O9/c1-13(10-27)15-9-14-5-6-17-25(2,12-29)7-4-8-26(17,3)18(14)20(31)23(15)35-24-22(33)21(32)19(30)16(11-28)34-24/h9,13,16-17,19,21-22,24,27-33H,4-8,10-12H2,1-3H3/t13?,16-,17+,19-,21+,22-,24?,25-,26+/m1/s1
InChIKeyVSUMZNUKRWYGSQ-GRCNWWGRSA-N
XLogP0.67
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 50.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (3R,4S,5S,6R)-2-[[(4bS,8S,8aR)-4-hydroxy-8-(hydroxymethyl)-2-(1-hydroxypropan-2-yl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-2-[[(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 21147812
(2S,4aS,10aR)-5-hydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-2,6-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 171120742
(5,8-dimethoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanol
CID 19029827
(2S,3S,4R,6S)-2-[(6-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromen-5-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134723840
(8R,9S,13S,14S)-13-methyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54417088
(2R,3R,4S,5S,6R)-2-[[(1R,4S,4aR,8aR)-4-hydroxy-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56969009
2-[2,6-dihydroxy-4-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162989860
3-[2,7,8-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-yl]propanoic acid
CID 102480301
2-(hydroxymethyl)-6-[4-methyl-3,5-di(propan-2-yl)phenoxy]oxane-3,4,5-triol
CID 23403378
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-2-propan-2-ylphenoxy]oxane-3,4,5-triol
CID 10882011
2-(hydroxymethyl)-6-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)oxane-3,4,5-triol
CID 162907437
2-[5-[4-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85082488

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-[[(4bS,8S,8aR)-4-hydroxy-8-(hydroxymethyl)-2-(1-hydroxypropan-2-yl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-2-[[(4bS,8S,8aR)-4-hydroxy-8-(hydroxymethyl)-2-(1-hydroxypropan-2-yl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 100915370) is (3R,4S,5S,6R)-2-[[(4bS,8S,8aR)-4-hydroxy-8-(hydroxymethyl)-2-(1-hydroxypropan-2-yl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-2-[[(4bS,8S,8aR)-4-hydroxy-8-(hydroxymethyl)-2-(1-hydroxypropan-2-yl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-2-[[(4bS,8S,8aR)-4-hydroxy-8-(hydroxymethyl)-2-(1-hydroxypropan-2-yl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(CO)c1cc2c(c(O)c1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)CCC[C@](C)(CO)[C@@H]1CC2.
What is the InChIKey of (3R,4S,5S,6R)-2-[[(4bS,8S,8aR)-4-hydroxy-8-(hydroxymethyl)-2-(1-hydroxypropan-2-yl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VSUMZNUKRWYGSQ-GRCNWWGRSA-N. The full InChI is InChI=1S/C26H40O9/c1-13(10-27)15-9-14-5-6-17-25(2,12-29)7-4-8-26(17,3)18(14)20(31)23(15)35-24-22(33)21(32)19(30)16(11-28)34-24/h9,13,16-17,19,21-22,24,27-33H,4-8,10-12H2,1-3H3/t13?,16-,17+,19-,21+,22-,24?,25-,26+/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2-[[(4bS,8S,8aR)-4-hydroxy-8-(hydroxymethyl)-2-(1-hydroxypropan-2-yl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5S,6R)-2-[[(4bS,8S,8aR)-4-hydroxy-8-(hydroxymethyl)-2-(1-hydroxypropan-2-yl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 496.60 g/mol, XLogP of 0.67, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-[[(4bS,8S,8aR)-4-hydroxy-8-(hydroxymethyl)-2-(1-hydroxypropan-2-yl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 100915370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).