methyl 3-[(1R,4S,4aR,4bR,6aR,10aS,12aR)-4,6a-dihydroxy-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate

C30H48O6 — CID 162644952

IUPACmethyl 3-[(1R,4S,4aR,4bR,6aR,10aS,12aR)-4,6a-dihydroxy-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate
SMILESCOC(=O)CC[C@@]1(C)C(C(C)(C)O)C[C@H](O)[C@]2(C)[C@@H]1CC=C1[C@@H]3CC(C)(C)CC[C@]3(O)C(=O)C[C@]12C
InChIInChI=1S/C30H48O6/c1-25(2)13-14-30(35)19(16-25)18-9-10-20-27(5,12-11-24(33)36-8)21(26(3,4)34)15-22(31)29(20,7)28(18,6)17-23(30)32/h9,19-22,31,34-35H,10-17H2,1-8H3/t19-,20+,21?,22-,27+,28+,29-,30+/m0/s1
InChIKeyOFESZDBWOHPKSQ-MDQIGOBXSA-N
MW504.71 g/mol
LogP4.59
Rot. Bonds4

About methyl 3-[(1R,4S,4aR,4bR,6aR,10aS,12aR)-4,6a-dihydroxy-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate

methyl 3-[(1R,4S,4aR,4bR,6aR,10aS,12aR)-4,6a-dihydroxy-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate (PubChem CID 162644952) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is methyl 3-[(1R,4S,4aR,4bR,6aR,10aS,12aR)-4,6a-dihydroxy-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,4S,4aR,4bR,6aR,10aS,12aR)-4,6a-dihydroxy-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate
PubChem CID162644952
Molecular FormulaC30H48O6
Molecular Weight504.71 g/mol
Exact Mass504.35
IUPAC Namemethyl 3-[(1R,4S,4aR,4bR,6aR,10aS,12aR)-4,6a-dihydroxy-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate
SMILESCOC(=O)CC[C@@]1(C)C(C(C)(C)O)C[C@H](O)[C@]2(C)[C@@H]1CC=C1[C@@H]3CC(C)(C)CC[C@]3(O)C(=O)C[C@]12C
InChIInChI=1S/C30H48O6/c1-25(2)13-14-30(35)19(16-25)18-9-10-20-27(5,12-11-24(33)36-8)21(26(3,4)34)15-22(31)29(20,7)28(18,6)17-23(30)32/h9,19-22,31,34-35H,10-17H2,1-8H3/t19-,20+,21?,22-,27+,28+,29-,30+/m0/s1
InChIKeyOFESZDBWOHPKSQ-MDQIGOBXSA-N
XLogP4.59
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.71
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[(1R,4S,4aR,4bR,6aR,10aS,12aR)-4,6a-dihydroxy-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,4S,4aR,4bR,6aR,10aS,12aR)-4,6a-dihydroxy-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate?
The IUPAC name of methyl 3-[(1R,4S,4aR,4bR,6aR,10aS,12aR)-4,6a-dihydroxy-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate (CID 162644952) is methyl 3-[(1R,4S,4aR,4bR,6aR,10aS,12aR)-4,6a-dihydroxy-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(1R,4S,4aR,4bR,6aR,10aS,12aR)-4,6a-dihydroxy-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate?
The canonical SMILES for methyl 3-[(1R,4S,4aR,4bR,6aR,10aS,12aR)-4,6a-dihydroxy-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate is COC(=O)CC[C@@]1(C)C(C(C)(C)O)C[C@H](O)[C@]2(C)[C@@H]1CC=C1[C@@H]3CC(C)(C)CC[C@]3(O)C(=O)C[C@]12C.
What is the InChIKey of methyl 3-[(1R,4S,4aR,4bR,6aR,10aS,12aR)-4,6a-dihydroxy-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate?
The InChIKey is OFESZDBWOHPKSQ-MDQIGOBXSA-N. The full InChI is InChI=1S/C30H48O6/c1-25(2)13-14-30(35)19(16-25)18-9-10-20-27(5,12-11-24(33)36-8)21(26(3,4)34)15-22(31)29(20,7)28(18,6)17-23(30)32/h9,19-22,31,34-35H,10-17H2,1-8H3/t19-,20+,21?,22-,27+,28+,29-,30+/m0/s1.
What are the key properties of methyl 3-[(1R,4S,4aR,4bR,6aR,10aS,12aR)-4,6a-dihydroxy-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate?
methyl 3-[(1R,4S,4aR,4bR,6aR,10aS,12aR)-4,6a-dihydroxy-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate has a molecular weight of 504.71 g/mol, XLogP of 4.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,4S,4aR,4bR,6aR,10aS,12aR)-4,6a-dihydroxy-2-(2-hydroxypropan-2-yl)-1,4a,4b,9,9-pentamethyl-6-oxo-2,3,4,5,7,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoate is sourced from PubChem (CID 162644952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).