(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

C32H48O15 — CID 171120742

IUPAC(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
SMILESCC(O)Cc1cc2c(c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]1CC2=O
InChIInChI=1S/C32H48O15/c1-12(35)7-13-8-14-15(36)9-18-31(2,3)19(46-29-26(42)24(40)21(37)16(10-33)44-29)5-6-32(18,4)20(14)23(39)28(13)47-30-27(43)25(41)22(38)17(11-34)45-30/h8,12,16-19,21-22,24-27,29-30,33-35,37-43H,5-7,9-11H2,1-4H3/t12?,16-,17-,18+,19+,21-,22-,24+,25+,26-,27-,29+,30+,32+/m1/s1
InChIKeySDFTUBMKOBALJG-HUGGKZTASA-N
MW672.72 g/mol
LogP-2.04
Rot. Bonds8

About (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

(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 (PubChem CID 171120742) has the molecular formula C32H48O15 and a molecular weight of 672.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171120742
Molecular FormulaC32H48O15
Molecular Weight672.72 g/mol
Exact Mass672.30
IUPAC Name(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
SMILESCC(O)Cc1cc2c(c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]1CC2=O
InChIInChI=1S/C32H48O15/c1-12(35)7-13-8-14-15(36)9-18-31(2,3)19(46-29-26(42)24(40)21(37)16(10-33)44-29)5-6-32(18,4)20(14)23(39)28(13)47-30-27(43)25(41)22(38)17(11-34)45-30/h8,12,16-19,21-22,24-27,29-30,33-35,37-43H,5-7,9-11H2,1-4H3/t12?,16-,17-,18+,19+,21-,22-,24+,25+,26-,27-,29+,30+,32+/m1/s1
InChIKeySDFTUBMKOBALJG-HUGGKZTASA-N
XLogP-2.04
TPSA256.29 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.72
LogP ≤ 5-2.04
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,10aS)-5,6-dihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 132564323
(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
(2S,4aS,4bR,7R,10aR)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
CID 162918158
(2R,3R,4S,5S,6R)-2-[[(1R,3S,3aS,5aS,5bS,6S,9S,11aS,13aR,13bS)-1,6-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11124977
(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
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(6aS,8S,10aS)-2,7,7,10a-tetramethyl-6a,8,9,10-tetrahydro-6H-benzo[c]chromen-8-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 110144310
2-[2-[1-hydroperoxy-2,4b,8,8-tetramethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162830498
4-[2-[(1S,2R,4aR,6R,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 51683887
4-[2-[(1R,2S,4aR,6S,8aR)-1-hydroxy-2,5,5,8a-tetramethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 38362716
6-[14,17-dihydroxy-7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptan-3-one
CID 75220673
5-hydroxy-2,4,4-trimethyl-3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
CID 163018913
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(O)Cc1cc2c(c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]1CC2=O.
What is the InChIKey of (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?
The InChIKey is SDFTUBMKOBALJG-HUGGKZTASA-N. The full InChI is InChI=1S/C32H48O15/c1-12(35)7-13-8-14-15(36)9-18-31(2,3)19(46-29-26(42)24(40)21(37)16(10-33)44-29)5-6-32(18,4)20(14)23(39)28(13)47-30-27(43)25(41)22(38)17(11-34)45-30/h8,12,16-19,21-22,24-27,29-30,33-35,37-43H,5-7,9-11H2,1-4H3/t12?,16-,17-,18+,19+,21-,22-,24+,25+,26-,27-,29+,30+,32+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 672.72 g/mol, XLogP of -2.04, 8 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171120742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).