(1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-8-one

C36H58O10 — CID 163064145

IUPAC(1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-8-one
SMILESCC(C)[C@H]1CC(=O)O[C@@H]2[C@]1(C)[C@H](O)C[C@]1(C)[C@H]3CC[C@@H]4C(C)(C)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C36H58O10/c1-17(2)20-13-25(40)45-31-34(6)12-11-18-19(35(34,7)15-24(39)36(20,31)8)9-10-23-32(3,4)29(21(38)14-33(18,23)5)46-30-28(43)27(42)26(41)22(16-37)44-30/h11,17,19-24,26-31,37-39,41-43H,9-10,12-16H2,1-8H3/t19-,20+,21+,22+,23+,24+,26+,27-,28+,29+,30-,31-,33+,34-,35+,36-/m0/s1
InChIKeyLZBTXWQJIPJEOU-HUJBBWHYSA-N
MW650.85 g/mol
LogP2.70
Rot. Bonds4

About (1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-8-one

(1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-8-one (PubChem CID 163064145) has the molecular formula C36H58O10 and a molecular weight of 650.85 g/mol. Its IUPAC name is (1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-8-one.

Molecular Properties

Compound Name(1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-8-one
PubChem CID163064145
Molecular FormulaC36H58O10
Molecular Weight650.85 g/mol
Exact Mass650.40
IUPAC Name(1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-8-one
SMILESCC(C)[C@H]1CC(=O)O[C@@H]2[C@]1(C)[C@H](O)C[C@]1(C)[C@H]3CC[C@@H]4C(C)(C)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C36H58O10/c1-17(2)20-13-25(40)45-31-34(6)12-11-18-19(35(34,7)15-24(39)36(20,31)8)9-10-23-32(3,4)29(21(38)14-33(18,23)5)46-30-28(43)27(42)26(41)22(16-37)44-30/h11,17,19-24,26-31,37-39,41-43H,9-10,12-16H2,1-8H3/t19-,20+,21+,22+,23+,24+,26+,27-,28+,29+,30-,31-,33+,34-,35+,36-/m0/s1
InChIKeyLZBTXWQJIPJEOU-HUJBBWHYSA-N
XLogP2.70
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.85
LogP ≤ 52.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-8-one with MolForge

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Related Compounds

(1R,2R,4R,5R,6R,10S,11S,15S,17R,18R,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-9-one
CID 163035299
(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
(1R,5S,6R,7R,10R,11R,14S,20R,21R)-20-acetyloxy-18-hydroxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
CID 10032724
(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 102157264
[(2R,3S,4S,5R,6R)-6-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-3a-(acetyloxymethyl)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 56600067
2-[[17-(5,6-dihydroxy-6-methylheptan-2-yl)-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78116786
(3S,4aR,5S,6aS,6bR,8aR,10R,11S,12aR)-3,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 71530494
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,9R,11R,13R,14S)-11-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
CID 158334667
2-hydroxy-4,6a,6b,11,11,14a,14b-heptamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,7,8,9,10,12,12a,14-dodecahydro-1H-picene-4,8a-dicarboxylic acid
CID 162951104
3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 162906198
(2R,3R,4S,5S,6R)-2-[[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-17-[(2R,5R)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24721558
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[(3S,8S,9R,10R,11R,13R,14S,17S)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-11-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125128197

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-8-one?
The IUPAC name of (1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-8-one (CID 163064145) is (1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-8-one.
What is the SMILES notation for (1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-8-one?
The canonical SMILES for (1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-8-one is CC(C)[C@H]1CC(=O)O[C@@H]2[C@]1(C)[C@H](O)C[C@]1(C)[C@H]3CC[C@@H]4C(C)(C)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)C3=CC[C@@]21C.
What is the InChIKey of (1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-8-one?
The InChIKey is LZBTXWQJIPJEOU-HUJBBWHYSA-N. The full InChI is InChI=1S/C36H58O10/c1-17(2)20-13-25(40)45-31-34(6)12-11-18-19(35(34,7)15-24(39)36(20,31)8)9-10-23-32(3,4)29(21(38)14-33(18,23)5)46-30-28(43)27(42)26(41)22(16-37)44-30/h11,17,19-24,26-31,37-39,41-43H,9-10,12-16H2,1-8H3/t19-,20+,21+,22+,23+,24+,26+,27-,28+,29+,30-,31-,33+,34-,35+,36-/m0/s1.
What are the key properties of (1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-8-one?
(1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-8-one has a molecular weight of 650.85 g/mol, XLogP of 2.70, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5S,6R,10S,11R,15S,17R,18S,20S)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-propan-2-yl-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-13-en-8-one is sourced from PubChem (CID 163064145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).