3-[(1R,4aR,4bS,6aR,7S,8S,9R)-2-[(2S)-1,2-dihydroxypropan-2-yl]-7,8-dihydroxy-9-(hydroxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid

C30H50O7 — CID 163408984

IUPAC3-[(1R,4aR,4bS,6aR,7S,8S,9R)-2-[(2S)-1,2-dihydroxypropan-2-yl]-7,8-dihydroxy-9-(hydroxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid
SMILESC[C@]1(CCC(=O)O)C([C@](C)(O)CO)CC[C@]2(C)C1CC=C1C3C[C@](C)(CO)[C@H](O)[C@@H](O)[C@]3(C)CC[C@]12C
InChIInChI=1S/C30H50O7/c1-25(16-31)15-19-18-7-8-20-27(3,11-10-22(33)34)21(30(6,37)17-32)9-12-29(20,5)28(18,4)14-13-26(19,2)24(36)23(25)35/h7,19-21,23-24,31-32,35-37H,8-17H2,1-6H3,(H,33,34)/t19?,20?,21?,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1
InChIKeyGCMYLFJQBZWBNN-ILSBALRGSA-N
MW522.72 g/mol
LogP3.51
Rot. Bonds6

About 3-[(1R,4aR,4bS,6aR,7S,8S,9R)-2-[(2S)-1,2-dihydroxypropan-2-yl]-7,8-dihydroxy-9-(hydroxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid

3-[(1R,4aR,4bS,6aR,7S,8S,9R)-2-[(2S)-1,2-dihydroxypropan-2-yl]-7,8-dihydroxy-9-(hydroxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid (PubChem CID 163408984) has the molecular formula C30H50O7 and a molecular weight of 522.72 g/mol. Its IUPAC name is 3-[(1R,4aR,4bS,6aR,7S,8S,9R)-2-[(2S)-1,2-dihydroxypropan-2-yl]-7,8-dihydroxy-9-(hydroxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,4aR,4bS,6aR,7S,8S,9R)-2-[(2S)-1,2-dihydroxypropan-2-yl]-7,8-dihydroxy-9-(hydroxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid
PubChem CID163408984
Molecular FormulaC30H50O7
Molecular Weight522.72 g/mol
Exact Mass522.36
IUPAC Name3-[(1R,4aR,4bS,6aR,7S,8S,9R)-2-[(2S)-1,2-dihydroxypropan-2-yl]-7,8-dihydroxy-9-(hydroxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid
SMILESC[C@]1(CCC(=O)O)C([C@](C)(O)CO)CC[C@]2(C)C1CC=C1C3C[C@](C)(CO)[C@H](O)[C@@H](O)[C@]3(C)CC[C@]12C
InChIInChI=1S/C30H50O7/c1-25(16-31)15-19-18-7-8-20-27(3,11-10-22(33)34)21(30(6,37)17-32)9-12-29(20,5)28(18,4)14-13-26(19,2)24(36)23(25)35/h7,19-21,23-24,31-32,35-37H,8-17H2,1-6H3,(H,33,34)/t19?,20?,21?,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1
InChIKeyGCMYLFJQBZWBNN-ILSBALRGSA-N
XLogP3.51
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.72
LogP ≤ 53.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(1R,4aR,4bS,6aR,7S,8S,9R)-2-[(2S)-1,2-dihydroxypropan-2-yl]-7,8-dihydroxy-9-(hydroxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid with MolForge

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Related Compounds

(2R,3R,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol
CID 14587365
3-[(1S,2S,4aR,4bS,6aR,10aR,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid
CID 90644329
3-[(1S,4aR,4bS,6aR)-1,4a,4b,6a,9,9-hexamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid
CID 46194872
6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-(5-carboxypentanoyloxy)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-oxohexanoic acid
CID 10842424
methyl (2S,4R,4aR,6aR,6aS,6bR,9S,10S,12aR,14bS)-4,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 10074785
[(4R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-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-4-yl] propanoate
CID 20696446
(2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 21123690
2,2,4a,6a,6b,9,9,10,12a-nonamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4-diol
CID 21136301
(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 102484852
(4aR,6aR,6aS,6bR,10S,11R,12aR,14bR)-10,11-dihydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 90742383
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 90800664
10,11-dihydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162919040

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4aR,4bS,6aR,7S,8S,9R)-2-[(2S)-1,2-dihydroxypropan-2-yl]-7,8-dihydroxy-9-(hydroxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid?
The IUPAC name of 3-[(1R,4aR,4bS,6aR,7S,8S,9R)-2-[(2S)-1,2-dihydroxypropan-2-yl]-7,8-dihydroxy-9-(hydroxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid (CID 163408984) is 3-[(1R,4aR,4bS,6aR,7S,8S,9R)-2-[(2S)-1,2-dihydroxypropan-2-yl]-7,8-dihydroxy-9-(hydroxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid.
What is the SMILES notation for 3-[(1R,4aR,4bS,6aR,7S,8S,9R)-2-[(2S)-1,2-dihydroxypropan-2-yl]-7,8-dihydroxy-9-(hydroxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid?
The canonical SMILES for 3-[(1R,4aR,4bS,6aR,7S,8S,9R)-2-[(2S)-1,2-dihydroxypropan-2-yl]-7,8-dihydroxy-9-(hydroxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid is C[C@]1(CCC(=O)O)C([C@](C)(O)CO)CC[C@]2(C)C1CC=C1C3C[C@](C)(CO)[C@H](O)[C@@H](O)[C@]3(C)CC[C@]12C.
What is the InChIKey of 3-[(1R,4aR,4bS,6aR,7S,8S,9R)-2-[(2S)-1,2-dihydroxypropan-2-yl]-7,8-dihydroxy-9-(hydroxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid?
The InChIKey is GCMYLFJQBZWBNN-ILSBALRGSA-N. The full InChI is InChI=1S/C30H50O7/c1-25(16-31)15-19-18-7-8-20-27(3,11-10-22(33)34)21(30(6,37)17-32)9-12-29(20,5)28(18,4)14-13-26(19,2)24(36)23(25)35/h7,19-21,23-24,31-32,35-37H,8-17H2,1-6H3,(H,33,34)/t19?,20?,21?,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1.
What are the key properties of 3-[(1R,4aR,4bS,6aR,7S,8S,9R)-2-[(2S)-1,2-dihydroxypropan-2-yl]-7,8-dihydroxy-9-(hydroxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid?
3-[(1R,4aR,4bS,6aR,7S,8S,9R)-2-[(2S)-1,2-dihydroxypropan-2-yl]-7,8-dihydroxy-9-(hydroxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid has a molecular weight of 522.72 g/mol, XLogP of 3.51, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,4aR,4bS,6aR,7S,8S,9R)-2-[(2S)-1,2-dihydroxypropan-2-yl]-7,8-dihydroxy-9-(hydroxymethyl)-1,4a,4b,6a,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid is sourced from PubChem (CID 163408984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).