(3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-3-hydroxy-3-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one

C36H60O12 — CID 139043355

IUPAC(3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-3-hydroxy-3-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
SMILESCC(C)(O)[C@H](O)[C@H]1C[C@](O)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)[C@@H]4CC[C@]23C)C(=O)O1
InChIInChI=1S/C36H60O12/c1-31(2,44)28(42)20-15-36(45,30(43)47-20)19-9-13-34(5)18(19)7-8-23-32(3)12-11-24(33(4,17-38)22(32)10-14-35(23,34)6)48-29-27(41)26(40)25(39)21(16-37)46-29/h18-29,37-42,44-45H,7-17H2,1-6H3/t18-,19+,20-,21-,22-,23-,24+,25-,26+,27-,28-,29+,32+,33-,34-,35-,36+/m1/s1
InChIKeyISQNOTIPEBTHRS-UPZXEAQVSA-N
MW684.86 g/mol
LogP1.01
Rot. Bonds7

About (3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-3-hydroxy-3-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one

(3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-3-hydroxy-3-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one (PubChem CID 139043355) has the molecular formula C36H60O12 and a molecular weight of 684.86 g/mol. Its IUPAC name is (3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-3-hydroxy-3-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-3-hydroxy-3-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
PubChem CID139043355
Molecular FormulaC36H60O12
Molecular Weight684.86 g/mol
Exact Mass684.41
IUPAC Name(3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-3-hydroxy-3-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
SMILESCC(C)(O)[C@H](O)[C@H]1C[C@](O)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)[C@@H]4CC[C@]23C)C(=O)O1
InChIInChI=1S/C36H60O12/c1-31(2,44)28(42)20-15-36(45,30(43)47-20)19-9-13-34(5)18(19)7-8-23-32(3)12-11-24(33(4,17-38)22(32)10-14-35(23,34)6)48-29-27(41)26(40)25(39)21(16-37)46-29/h18-29,37-42,44-45H,7-17H2,1-6H3/t18-,19+,20-,21-,22-,23-,24+,25-,26+,27-,28-,29+,32+,33-,34-,35-,36+/m1/s1
InChIKeyISQNOTIPEBTHRS-UPZXEAQVSA-N
XLogP1.01
TPSA206.60 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.86
LogP ≤ 51.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze (3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-3-hydroxy-3-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one with MolForge

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Related Compounds

(1R,2S,5R,6R,9S,10S,14R,15R,18S,19S)-9-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one
CID 10676789
(1S,2S,5R,6R,9S,10S,11R,14R,15R,18R,19S)-9-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-18-hydroxy-10-(hydroxymethyl)-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one
CID 101073297
(2R,3R,4S,5S,6R)-2-[(1R,2S,2'R,4aR,7R,8S,10aR,10bR)-7-hydroxy-1-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10394541
(4aS,6aS,6bR,10S,12aR,14aS)-9-(hydroxymethyl)-10-[4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid
CID 59728481
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bS)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 162987551
2-[5-hydroxy-2-[[12-hydroxy-17-[4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 162894095
(2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172878696
(2R,3R,4S,5S,6R)-2-[(2S)-2-[(1R,2S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-8-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-4a,4b,7,10a-tetramethyl-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-2'-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 156620306
8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 162838320
2-[[10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163159472
(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bR,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
CID 176516515
[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-hydroxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate
CID 163096301

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-3-hydroxy-3-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The IUPAC name of (3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-3-hydroxy-3-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one (CID 139043355) is (3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-3-hydroxy-3-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one.
What is the SMILES notation for (3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-3-hydroxy-3-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The canonical SMILES for (3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-3-hydroxy-3-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one is CC(C)(O)[C@H](O)[C@H]1C[C@](O)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)[C@@H]4CC[C@]23C)C(=O)O1.
What is the InChIKey of (3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-3-hydroxy-3-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The InChIKey is ISQNOTIPEBTHRS-UPZXEAQVSA-N. The full InChI is InChI=1S/C36H60O12/c1-31(2,44)28(42)20-15-36(45,30(43)47-20)19-9-13-34(5)18(19)7-8-23-32(3)12-11-24(33(4,17-38)22(32)10-14-35(23,34)6)48-29-27(41)26(40)25(39)21(16-37)46-29/h18-29,37-42,44-45H,7-17H2,1-6H3/t18-,19+,20-,21-,22-,23-,24+,25-,26+,27-,28-,29+,32+,33-,34-,35-,36+/m1/s1.
What are the key properties of (3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-3-hydroxy-3-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?
(3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-3-hydroxy-3-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one has a molecular weight of 684.86 g/mol, XLogP of 1.01, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-3-hydroxy-3-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one is sourced from PubChem (CID 139043355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).