(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

C26H40O6 — CID 21147812

IUPAC(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
SMILESCC(C)c1c(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C26H40O6/c1-14(2)20-15-7-10-19-25(3,4)11-6-12-26(19,5)16(15)8-9-17(20)31-24-23(30)22(29)21(28)18(13-27)32-24/h8-9,14,18-19,21-24,27-30H,6-7,10-13H2,1-5H3/t18-,19+,21+,22+,23-,24+,26-/m1/s1
InChIKeyFAHJLTDOPVFUOL-DSSISXNRSA-N
MW448.60 g/mol
LogP3.02
Rot. Bonds4

About (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

(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 (PubChem CID 21147812) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID21147812
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name(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
SMILESCC(C)c1c(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C26H40O6/c1-14(2)20-15-7-10-19-25(3,4)11-6-12-26(19,5)16(15)8-9-17(20)31-24-23(30)22(29)21(28)18(13-27)32-24/h8-9,14,18-19,21-24,27-30H,6-7,10-13H2,1-5H3/t18-,19+,21+,22+,23-,24+,26-/m1/s1
InChIKeyFAHJLTDOPVFUOL-DSSISXNRSA-N
XLogP3.02
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(4bR,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol
CID 163188379
(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
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(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
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-2-propan-2-ylphenoxy]oxane-3,4,5-triol
CID 10882011
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124897409
(2R,3R,4S,5R,6R)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162853406
(2S,3R,4R,5S,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 712270
(1S,2R,3S)-2,3-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentane-1-carbonitrile
CID 101182024
2-(hydroxymethyl)-6-[2-methyl-5-propan-2-yl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 85395906

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1c(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of (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?
The InChIKey is FAHJLTDOPVFUOL-DSSISXNRSA-N. The full InChI is InChI=1S/C26H40O6/c1-14(2)20-15-7-10-19-25(3,4)11-6-12-26(19,5)16(15)8-9-17(20)31-24-23(30)22(29)21(28)18(13-27)32-24/h8-9,14,18-19,21-24,27-30H,6-7,10-13H2,1-5H3/t18-,19+,21+,22+,23-,24+,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.60 g/mol, XLogP of 3.02, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 21147812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).