acetic acid;(11S,17S)-3-(methoxymethoxy)-4,4,10,13-tetramethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-ol

C33H54O5 — CID 142000554

About acetic acid;(11S,17S)-3-(methoxymethoxy)-4,4,10,13-tetramethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-ol

acetic acid;(11S,17S)-3-(methoxymethoxy)-4,4,10,13-tetramethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-ol (PubChem CID 142000554) has the molecular formula C33H54O5 and a molecular weight of 530.79 g/mol. Its IUPAC name is acetic acid;(11S,17S)-3-(methoxymethoxy)-4,4,10,13-tetramethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-ol.

Molecular Properties

• Compound Name: acetic acid;(11S,17S)-3-(methoxymethoxy)-4,4,10,13-tetramethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-ol
• PubChem CID: 142000554
• Molecular Formula: C33H54O5
• Molecular Weight: 530.79 g/mol
• Exact Mass: 530.40
• IUPAC Name: acetic acid;(11S,17S)-3-(methoxymethoxy)-4,4,10,13-tetramethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-ol
• SMILES: C=C(CCC[C@H]1CC=C2C3=C([C@@H](O)CC21C)C1(C)CCC(OCOC)C(C)(C)C1CC3)C(C)C.CC(=O)O
• InChI: InChI=1S/C31H50O3.C2H4O2/c1-20(2)21(3)10-9-11-22-12-14-24-23-13-15-26-29(4,5)27(34-19-33-8)16-17-30(26,6)28(23)25(32)18-31(22,24)7;1-2(3)4/h14,20,22,25-27,32H,3,9-13,15-19H2,1-2,4-8H3;1H3,(H,3,4)/t22-,25-,26?,27?,30?,31?;/m0./s1
• InChIKey: FTWCUSXEQDXVAL-WSJPOLGPSA-N
• XLogP: 7.70
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.79
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;(11S,17S)-3-(methoxymethoxy)-4,4,10,13-tetramethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-ol?

The IUPAC name of acetic acid;(11S,17S)-3-(methoxymethoxy)-4,4,10,13-tetramethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-ol (CID 142000554) is acetic acid;(11S,17S)-3-(methoxymethoxy)-4,4,10,13-tetramethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-ol.

What is the SMILES notation for acetic acid;(11S,17S)-3-(methoxymethoxy)-4,4,10,13-tetramethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-ol?

The canonical SMILES for acetic acid;(11S,17S)-3-(methoxymethoxy)-4,4,10,13-tetramethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-ol is C=C(CCC[C@H]1CC=C2C3=C([C@@H](O)CC21C)C1(C)CCC(OCOC)C(C)(C)C1CC3)C(C)C.CC(=O)O.

What is the InChIKey of acetic acid;(11S,17S)-3-(methoxymethoxy)-4,4,10,13-tetramethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-ol?

The InChIKey is FTWCUSXEQDXVAL-WSJPOLGPSA-N. The full InChI is InChI=1S/C31H50O3.C2H4O2/c1-20(2)21(3)10-9-11-22-12-14-24-23-13-15-26-29(4,5)27(34-19-33-8)16-17-30(26,6)28(23)25(32)18-31(22,24)7;1-2(3)4/h14,20,22,25-27,32H,3,9-13,15-19H2,1-2,4-8H3;1H3,(H,3,4)/t22-,25-,26?,27?,30?,31?;/m0./s1.

What are the key properties of acetic acid;(11S,17S)-3-(methoxymethoxy)-4,4,10,13-tetramethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-ol?

acetic acid;(11S,17S)-3-(methoxymethoxy)-4,4,10,13-tetramethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-ol has a molecular weight of 530.79 g/mol, XLogP of 7.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(11S,17S)-3-(methoxymethoxy)-4,4,10,13-tetramethyl-17-(5-methyl-4-methylidenehexyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-11-ol is sourced from PubChem (CID 142000554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).