3-[3-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

C35H56O9 — CID 163339293

IUPAC3-[3-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESC=C(C)C(=O)CCC(C)(O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)C1CCC2(C)C1C(O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C
InChIInChI=1S/C35H56O9/c1-19(2)21-9-14-33(6)26(32(21,5)13-12-27(39)40)17-24(38)28-22(10-15-34(28,33)7)35(8,16-11-23(37)20(3)4)44-31-30(42)29(41)25(18-36)43-31/h21-22,24-26,28-31,36,38,41-42H,1,3,9-18H2,2,4-8H3,(H,39,40)/t21?,22?,24?,25-,26?,28?,29-,30+,31-,32?,33?,34?,35?/m0/s1
InChIKeyRCYHHWAIDLTQIC-LEWYHUBLSA-N
MW620.82 g/mol
LogP4.40
Rot. Bonds12

About 3-[3-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

3-[3-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (PubChem CID 163339293) has the molecular formula C35H56O9 and a molecular weight of 620.82 g/mol. Its IUPAC name is 3-[3-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
PubChem CID163339293
Molecular FormulaC35H56O9
Molecular Weight620.82 g/mol
Exact Mass620.39
IUPAC Name3-[3-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESC=C(C)C(=O)CCC(C)(O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)C1CCC2(C)C1C(O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C
InChIInChI=1S/C35H56O9/c1-19(2)21-9-14-33(6)26(32(21,5)13-12-27(39)40)17-24(38)28-22(10-15-34(28,33)7)35(8,16-11-23(37)20(3)4)44-31-30(42)29(41)25(18-36)43-31/h21-22,24-26,28-31,36,38,41-42H,1,3,9-18H2,2,4-8H3,(H,39,40)/t21?,22?,24?,25-,26?,28?,29-,30+,31-,32?,33?,34?,35?/m0/s1
InChIKeyRCYHHWAIDLTQIC-LEWYHUBLSA-N
XLogP4.40
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.82
LogP ≤ 54.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid 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

3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(2S)-2-[(2S,3R,4R,5S)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 155978705
methyl 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(E,2S)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroperoxy-6-methylhept-4-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 155978699
6-[3,12-dihydroxy-4,4,8,10,14-pentamethyl-6-[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]-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-1-en-3-one
CID 85212084
6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-1-en-3-one
CID 162907846
3-[4-hydroxy-3-[(E)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 155978703
3-[3-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 73321057
(2S,4R,5S)-2-[(2S)-2-[(8R,10R,12R,14R)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140869012
(2S,3R,4S,5S,6R)-2-[(2R)-2-[(3R,5S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163002446
(2S,3S,5S)-2-[(2S)-2-[(8R,10R,12R,14R)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140873527
(2S,3R,4S,5S,6R)-2-[(2R)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101082021
(2S,5S)-2-[(2S)-2-[(3S,8R,10R,12R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126621695
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(2R,3S,5S,8R,9R,10S,12S,13R,14S,17S)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
CID 154496703

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The IUPAC name of 3-[3-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (CID 163339293) is 3-[3-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The canonical SMILES for 3-[3-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is C=C(C)C(=O)CCC(C)(O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)C1CCC2(C)C1C(O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C.
What is the InChIKey of 3-[3-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The InChIKey is RCYHHWAIDLTQIC-LEWYHUBLSA-N. The full InChI is InChI=1S/C35H56O9/c1-19(2)21-9-14-33(6)26(32(21,5)13-12-27(39)40)17-24(38)28-22(10-15-34(28,33)7)35(8,16-11-23(37)20(3)4)44-31-30(42)29(41)25(18-36)43-31/h21-22,24-26,28-31,36,38,41-42H,1,3,9-18H2,2,4-8H3,(H,39,40)/t21?,22?,24?,25-,26?,28?,29-,30+,31-,32?,33?,34?,35?/m0/s1.
What are the key properties of 3-[3-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
3-[3-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid has a molecular weight of 620.82 g/mol, XLogP of 4.40, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is sourced from PubChem (CID 163339293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).