methyl (4aS,4bS,6aS,7S,8R,9R,10S,10aS,10bR,12aS)-4a,9,10-trihydroxy-8-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-7-(3-methoxy-3-oxopropyl)-3,6a,10b,12a-tetramethyl-1,4,5,6,7,9,10,10a,11,12-decahydrochrysene-4b-carboxylate

C31H50O9 — CID 44566235

IUPACmethyl (4aS,4bS,6aS,7S,8R,9R,10S,10aS,10bR,12aS)-4a,9,10-trihydroxy-8-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-7-(3-methoxy-3-oxopropyl)-3,6a,10b,12a-tetramethyl-1,4,5,6,7,9,10,10a,11,12-decahydrochrysene-4b-carboxylate
SMILESCOC(=O)CC[C@H]1[C@]2(C)CC[C@@]3(C(=O)OC)[C@]4(O)CC(C)=CC[C@]4(C)CC[C@]3(C)[C@H]2[C@H](O)[C@H](O)[C@]1(CO)C(C)O
InChIInChI=1S/C31H50O9/c1-18-10-11-26(3)12-14-28(5)23-22(35)24(36)29(17-32,19(2)33)20(8-9-21(34)39-6)27(23,4)13-15-30(28,25(37)40-7)31(26,38)16-18/h10,19-20,22-24,32-33,35-36,38H,8-9,11-17H2,1-7H3/t19?,20-,22-,23-,24-,26+,27-,28+,29+,30-,31-/m0/s1
InChIKeyRBKYLTMXHKKOOD-RAAGMIFASA-N
MW566.73 g/mol
LogP2.50
Rot. Bonds6

About methyl (4aS,4bS,6aS,7S,8R,9R,10S,10aS,10bR,12aS)-4a,9,10-trihydroxy-8-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-7-(3-methoxy-3-oxopropyl)-3,6a,10b,12a-tetramethyl-1,4,5,6,7,9,10,10a,11,12-decahydrochrysene-4b-carboxylate

methyl (4aS,4bS,6aS,7S,8R,9R,10S,10aS,10bR,12aS)-4a,9,10-trihydroxy-8-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-7-(3-methoxy-3-oxopropyl)-3,6a,10b,12a-tetramethyl-1,4,5,6,7,9,10,10a,11,12-decahydrochrysene-4b-carboxylate (PubChem CID 44566235) has the molecular formula C31H50O9 and a molecular weight of 566.73 g/mol. Its IUPAC name is methyl (4aS,4bS,6aS,7S,8R,9R,10S,10aS,10bR,12aS)-4a,9,10-trihydroxy-8-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-7-(3-methoxy-3-oxopropyl)-3,6a,10b,12a-tetramethyl-1,4,5,6,7,9,10,10a,11,12-decahydrochrysene-4b-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,4bS,6aS,7S,8R,9R,10S,10aS,10bR,12aS)-4a,9,10-trihydroxy-8-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-7-(3-methoxy-3-oxopropyl)-3,6a,10b,12a-tetramethyl-1,4,5,6,7,9,10,10a,11,12-decahydrochrysene-4b-carboxylate
PubChem CID44566235
Molecular FormulaC31H50O9
Molecular Weight566.73 g/mol
Exact Mass566.35
IUPAC Namemethyl (4aS,4bS,6aS,7S,8R,9R,10S,10aS,10bR,12aS)-4a,9,10-trihydroxy-8-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-7-(3-methoxy-3-oxopropyl)-3,6a,10b,12a-tetramethyl-1,4,5,6,7,9,10,10a,11,12-decahydrochrysene-4b-carboxylate
SMILESCOC(=O)CC[C@H]1[C@]2(C)CC[C@@]3(C(=O)OC)[C@]4(O)CC(C)=CC[C@]4(C)CC[C@]3(C)[C@H]2[C@H](O)[C@H](O)[C@]1(CO)C(C)O
InChIInChI=1S/C31H50O9/c1-18-10-11-26(3)12-14-28(5)23-22(35)24(36)29(17-32,19(2)33)20(8-9-21(34)39-6)27(23,4)13-15-30(28,25(37)40-7)31(26,38)16-18/h10,19-20,22-24,32-33,35-36,38H,8-9,11-17H2,1-7H3/t19?,20-,22-,23-,24-,26+,27-,28+,29+,30-,31-/m0/s1
InChIKeyRBKYLTMXHKKOOD-RAAGMIFASA-N
XLogP2.50
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.73
LogP ≤ 52.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (4aS,4bS,6aS,7S,8R,9R,10S,10aS,10bR,12aS)-4a,9,10-trihydroxy-8-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-7-(3-methoxy-3-oxopropyl)-3,6a,10b,12a-tetramethyl-1,4,5,6,7,9,10,10a,11,12-decahydrochrysene-4b-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,4bS,6aS,7S,8R,9R,10S,10aS,10bR,12aS)-4a,9,10-trihydroxy-8-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-7-(3-methoxy-3-oxopropyl)-3,6a,10b,12a-tetramethyl-1,4,5,6,7,9,10,10a,11,12-decahydrochrysene-4b-carboxylate?
The IUPAC name of methyl (4aS,4bS,6aS,7S,8R,9R,10S,10aS,10bR,12aS)-4a,9,10-trihydroxy-8-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-7-(3-methoxy-3-oxopropyl)-3,6a,10b,12a-tetramethyl-1,4,5,6,7,9,10,10a,11,12-decahydrochrysene-4b-carboxylate (CID 44566235) is methyl (4aS,4bS,6aS,7S,8R,9R,10S,10aS,10bR,12aS)-4a,9,10-trihydroxy-8-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-7-(3-methoxy-3-oxopropyl)-3,6a,10b,12a-tetramethyl-1,4,5,6,7,9,10,10a,11,12-decahydrochrysene-4b-carboxylate.
What is the SMILES notation for methyl (4aS,4bS,6aS,7S,8R,9R,10S,10aS,10bR,12aS)-4a,9,10-trihydroxy-8-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-7-(3-methoxy-3-oxopropyl)-3,6a,10b,12a-tetramethyl-1,4,5,6,7,9,10,10a,11,12-decahydrochrysene-4b-carboxylate?
The canonical SMILES for methyl (4aS,4bS,6aS,7S,8R,9R,10S,10aS,10bR,12aS)-4a,9,10-trihydroxy-8-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-7-(3-methoxy-3-oxopropyl)-3,6a,10b,12a-tetramethyl-1,4,5,6,7,9,10,10a,11,12-decahydrochrysene-4b-carboxylate is COC(=O)CC[C@H]1[C@]2(C)CC[C@@]3(C(=O)OC)[C@]4(O)CC(C)=CC[C@]4(C)CC[C@]3(C)[C@H]2[C@H](O)[C@H](O)[C@]1(CO)C(C)O.
What is the InChIKey of methyl (4aS,4bS,6aS,7S,8R,9R,10S,10aS,10bR,12aS)-4a,9,10-trihydroxy-8-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-7-(3-methoxy-3-oxopropyl)-3,6a,10b,12a-tetramethyl-1,4,5,6,7,9,10,10a,11,12-decahydrochrysene-4b-carboxylate?
The InChIKey is RBKYLTMXHKKOOD-RAAGMIFASA-N. The full InChI is InChI=1S/C31H50O9/c1-18-10-11-26(3)12-14-28(5)23-22(35)24(36)29(17-32,19(2)33)20(8-9-21(34)39-6)27(23,4)13-15-30(28,25(37)40-7)31(26,38)16-18/h10,19-20,22-24,32-33,35-36,38H,8-9,11-17H2,1-7H3/t19?,20-,22-,23-,24-,26+,27-,28+,29+,30-,31-/m0/s1.
What are the key properties of methyl (4aS,4bS,6aS,7S,8R,9R,10S,10aS,10bR,12aS)-4a,9,10-trihydroxy-8-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-7-(3-methoxy-3-oxopropyl)-3,6a,10b,12a-tetramethyl-1,4,5,6,7,9,10,10a,11,12-decahydrochrysene-4b-carboxylate?
methyl (4aS,4bS,6aS,7S,8R,9R,10S,10aS,10bR,12aS)-4a,9,10-trihydroxy-8-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-7-(3-methoxy-3-oxopropyl)-3,6a,10b,12a-tetramethyl-1,4,5,6,7,9,10,10a,11,12-decahydrochrysene-4b-carboxylate has a molecular weight of 566.73 g/mol, XLogP of 2.50, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,4bS,6aS,7S,8R,9R,10S,10aS,10bR,12aS)-4a,9,10-trihydroxy-8-[(1R)-1-hydroxyethyl]-8-(hydroxymethyl)-7-(3-methoxy-3-oxopropyl)-3,6a,10b,12a-tetramethyl-1,4,5,6,7,9,10,10a,11,12-decahydrochrysene-4b-carboxylate is sourced from PubChem (CID 44566235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).