(2-methoxy-2-oxoethyl) (3aS)-9-(2,3-dihydroxypropoxycarbonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

C37H58O9 — CID 10168400

About (2-methoxy-2-oxoethyl) (3aS)-9-(2,3-dihydroxypropoxycarbonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

(2-methoxy-2-oxoethyl) (3aS)-9-(2,3-dihydroxypropoxycarbonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (PubChem CID 10168400) has the molecular formula C37H58O9 and a molecular weight of 646.86 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) (3aS)-9-(2,3-dihydroxypropoxycarbonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

• Compound Name: (2-methoxy-2-oxoethyl) (3aS)-9-(2,3-dihydroxypropoxycarbonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• PubChem CID: 10168400
• Molecular Formula: C37H58O9
• Molecular Weight: 646.86 g/mol
• Exact Mass: 646.41
• IUPAC Name: (2-methoxy-2-oxoethyl) (3aS)-9-(2,3-dihydroxypropoxycarbonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• SMILES: C=C(C)C1CC[C@]2(C(=O)OCC(=O)OC)CCC3(C)C(CCC4C5(C)CCC(OC(=O)OCC(O)CO)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C37H58O9/c1-22(2)24-11-16-37(31(41)44-21-29(40)43-8)18-17-35(6)25(30(24)37)9-10-27-34(5)14-13-28(46-32(42)45-20-23(39)19-38)33(3,4)26(34)12-15-36(27,35)7/h23-28,30,38-39H,1,9-21H2,2-8H3/t23?,24?,25?,26?,27?,28?,30?,34?,35?,36?,37-/m0/s1
• InChIKey: KVBYESCWHGSVHU-HUNXYBBLSA-N
• XLogP: 6.24
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.86
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) (3aS)-9-(2,3-dihydroxypropoxycarbonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

The IUPAC name of (2-methoxy-2-oxoethyl) (3aS)-9-(2,3-dihydroxypropoxycarbonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (CID 10168400) is (2-methoxy-2-oxoethyl) (3aS)-9-(2,3-dihydroxypropoxycarbonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate.

What is the SMILES notation for (2-methoxy-2-oxoethyl) (3aS)-9-(2,3-dihydroxypropoxycarbonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

The canonical SMILES for (2-methoxy-2-oxoethyl) (3aS)-9-(2,3-dihydroxypropoxycarbonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate is C=C(C)C1CC[C@]2(C(=O)OCC(=O)OC)CCC3(C)C(CCC4C5(C)CCC(OC(=O)OCC(O)CO)C(C)(C)C5CCC43C)C12.

What is the InChIKey of (2-methoxy-2-oxoethyl) (3aS)-9-(2,3-dihydroxypropoxycarbonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

The InChIKey is KVBYESCWHGSVHU-HUNXYBBLSA-N. The full InChI is InChI=1S/C37H58O9/c1-22(2)24-11-16-37(31(41)44-21-29(40)43-8)18-17-35(6)25(30(24)37)9-10-27-34(5)14-13-28(46-32(42)45-20-23(39)19-38)33(3,4)26(34)12-15-36(27,35)7/h23-28,30,38-39H,1,9-21H2,2-8H3/t23?,24?,25?,26?,27?,28?,30?,34?,35?,36?,37-/m0/s1.

What are the key properties of (2-methoxy-2-oxoethyl) (3aS)-9-(2,3-dihydroxypropoxycarbonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

(2-methoxy-2-oxoethyl) (3aS)-9-(2,3-dihydroxypropoxycarbonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 646.86 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxy-2-oxoethyl) (3aS)-9-(2,3-dihydroxypropoxycarbonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 10168400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).