2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol

C25H38O6 — CID 163049871

IUPAC2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol
SMILESCC(C)c1cc2c(c(O)c1OC1OCC(O)C(O)C1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C25H38O6/c1-13(2)15-11-14-7-8-17-24(3,4)9-6-10-25(17,5)18(14)20(28)22(15)31-23-21(29)19(27)16(26)12-30-23/h11,13,16-17,19,21,23,26-29H,6-10,12H2,1-5H3/t16?,17-,19?,21?,23?,25-/m0/s1
InChIKeyHTEXSXCVDJMYMF-FBPIANFISA-N
MW434.57 g/mol
LogP3.36
Rot. Bonds3

About 2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol

2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol (PubChem CID 163049871) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol
PubChem CID163049871
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol
SMILESCC(C)c1cc2c(c(O)c1OC1OCC(O)C(O)C1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C25H38O6/c1-13(2)15-11-14-7-8-17-24(3,4)9-6-10-25(17,5)18(14)20(28)22(15)31-23-21(29)19(27)16(26)12-30-23/h11,13,16-17,19,21,23,26-29H,6-10,12H2,1-5H3/t16?,17-,19?,21?,23?,25-/m0/s1
InChIKeyHTEXSXCVDJMYMF-FBPIANFISA-N
XLogP3.36
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(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
[(4bS,8aS)-4b,8,8-trimethyl-4-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] propanoate
CID 177108058
methyl (4aS,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate
CID 162996819
5-acetyloxy-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
CID 14314747
(4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid;molecular iodine
CID 158310073
(4bS,8aR,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol
CID 162899516
(4bR,8aS,10S)-3,10-dimethoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-4-ol
CID 162899517
(4b,8,8-trimethyl-3-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)oxy-trimethylsilane
CID 91743369
(4aR)-6-acetyloxy-5-methoxycarbonyl-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
CID 59919882
(4bR,8aR)-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 163016901
(4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
CID 24746671
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of 2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol (CID 163049871) is 2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for 2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol is CC(C)c1cc2c(c(O)c1OC1OCC(O)C(O)C1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2.
What is the InChIKey of 2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol?
The InChIKey is HTEXSXCVDJMYMF-FBPIANFISA-N. The full InChI is InChI=1S/C25H38O6/c1-13(2)15-11-14-7-8-17-24(3,4)9-6-10-25(17,5)18(14)20(28)22(15)31-23-21(29)19(27)16(26)12-30-23/h11,13,16-17,19,21,23,26-29H,6-10,12H2,1-5H3/t16?,17-,19?,21?,23?,25-/m0/s1.
What are the key properties of 2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol?
2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol has a molecular weight of 434.57 g/mol, XLogP of 3.36, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4bS,8aS)-4-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 163049871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).