(4S,4aS,5R,7R,10aS)-5,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one

C26H42O9 — CID 66560893

IUPAC(4S,4aS,5R,7R,10aS)-5,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
SMILESCC(C)[C@@]1(O)CC2=C([C@H](O)C1)[C@@]1(C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC(C)(C)[C@@H]1CC2=O
InChIInChI=1S/C26H42O9/c1-12(2)26(33)9-13-14(28)8-17-24(3,4)7-6-18(25(17,5)19(13)15(29)10-26)35-23-22(32)21(31)20(30)16(11-27)34-23/h12,15-18,20-23,27,29-33H,6-11H2,1-5H3/t15-,16-,17+,18+,20-,21+,22-,23+,25-,26-/m1/s1
InChIKeyGOCBEYXJHVKABX-WNGISKSKSA-N
MW498.61 g/mol
LogP0.43
Rot. Bonds4

About (4S,4aS,5R,7R,10aS)-5,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one

(4S,4aS,5R,7R,10aS)-5,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one (PubChem CID 66560893) has the molecular formula C26H42O9 and a molecular weight of 498.61 g/mol. Its IUPAC name is (4S,4aS,5R,7R,10aS)-5,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one.

Molecular Properties

Compound Name(4S,4aS,5R,7R,10aS)-5,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
PubChem CID66560893
Molecular FormulaC26H42O9
Molecular Weight498.61 g/mol
Exact Mass498.28
IUPAC Name(4S,4aS,5R,7R,10aS)-5,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
SMILESCC(C)[C@@]1(O)CC2=C([C@H](O)C1)[C@@]1(C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC(C)(C)[C@@H]1CC2=O
InChIInChI=1S/C26H42O9/c1-12(2)26(33)9-13-14(28)8-17-24(3,4)7-6-18(25(17,5)19(13)15(29)10-26)35-23-22(32)21(31)20(30)16(11-27)34-23/h12,15-18,20-23,27,29-33H,6-11H2,1-5H3/t15-,16-,17+,18+,20-,21+,22-,23+,25-,26-/m1/s1
InChIKeyGOCBEYXJHVKABX-WNGISKSKSA-N
XLogP0.43
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 50.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (4S,4aS,5R,7R,10aS)-5,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one with MolForge

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Related Compounds

(3R,4S,4aR,5S)-3-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,5,6,7,8a-hexahydronaphthalen-1-one
CID 45359171
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(1S,6R)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
CID 129448864
(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
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,3S,4S,5S)-3,4,5-trihydroxy-2-bicyclo[3.2.1]octanyl]oxy]oxane-3,4,5-triol
CID 11088986
(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
2-[(4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162990708
(1S,2R,4R,6R,8S,11S,12S,15R,16R)-16-[(2R,5R)-5-hydroxy-5,6,6-trimethylheptan-2-yl]-7,7,11,15-tetramethyl-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,20-dioxahexacyclo[10.6.2.01,15.02,4.02,12.06,11]icosan-19-one
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(E,6R)-2-methyl-6-[(3S,8S,9R,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-11-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enal
CID 90676074
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxolane-3,4-diol
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(1S,2R,4aR,4bR,7S,8aR,10aR)-2-[(2S,3S)-3-[(2R)-2-hydroxy-4-methylpent-3-enyl]-3-methyloxiran-2-yl]-4b,8,8,10a-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one
CID 102470531
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,4S,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol
CID 101009027
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1S,4R,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy]oxane-3,4,5-triol
CID 38348432

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5R,7R,10aS)-5,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one?
The IUPAC name of (4S,4aS,5R,7R,10aS)-5,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one (CID 66560893) is (4S,4aS,5R,7R,10aS)-5,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one.
What is the SMILES notation for (4S,4aS,5R,7R,10aS)-5,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one?
The canonical SMILES for (4S,4aS,5R,7R,10aS)-5,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one is CC(C)[C@@]1(O)CC2=C([C@H](O)C1)[C@@]1(C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC(C)(C)[C@@H]1CC2=O.
What is the InChIKey of (4S,4aS,5R,7R,10aS)-5,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one?
The InChIKey is GOCBEYXJHVKABX-WNGISKSKSA-N. The full InChI is InChI=1S/C26H42O9/c1-12(2)26(33)9-13-14(28)8-17-24(3,4)7-6-18(25(17,5)19(13)15(29)10-26)35-23-22(32)21(31)20(30)16(11-27)34-23/h12,15-18,20-23,27,29-33H,6-11H2,1-5H3/t15-,16-,17+,18+,20-,21+,22-,23+,25-,26-/m1/s1.
What are the key properties of (4S,4aS,5R,7R,10aS)-5,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one?
(4S,4aS,5R,7R,10aS)-5,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one has a molecular weight of 498.61 g/mol, XLogP of 0.43, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5R,7R,10aS)-5,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one is sourced from PubChem (CID 66560893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).