[17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxy-5-methyloxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate

C37H60O7 — CID 163092550

About [17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxy-5-methyloxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate

[17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxy-5-methyloxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate (PubChem CID 163092550) has the molecular formula C37H60O7 and a molecular weight of 616.88 g/mol. Its IUPAC name is [17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxy-5-methyloxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate.

Molecular Properties

• Compound Name: [17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxy-5-methyloxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate
• PubChem CID: 163092550
• Molecular Formula: C37H60O7
• Molecular Weight: 616.88 g/mol
• Exact Mass: 616.43
• IUPAC Name: [17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxy-5-methyloxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate
• SMILES: COC1OC(C)(C(O)C(C)(C)O)CC1C1CC=C2C1(C)CCC1C3(C)CCC(OC(=O)C=C(C)C)C(C)(C)C3CC(O)C21C
• InChI: InChI=1S/C37H60O7/c1-21(2)18-29(39)43-28-15-17-35(8)25-14-16-34(7)23(22-20-36(9,44-30(22)42-11)31(40)33(5,6)41)12-13-24(34)37(25,10)27(38)19-26(35)32(28,3)4/h13,18,22-23,25-28,30-31,38,40-41H,12,14-17,19-20H2,1-11H3
• InChIKey: ZMFONCOJLUKLEV-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.88
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxy-5-methyloxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate?

The IUPAC name of [17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxy-5-methyloxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate (CID 163092550) is [17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxy-5-methyloxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate.

What is the SMILES notation for [17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxy-5-methyloxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate?

The canonical SMILES for [17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxy-5-methyloxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate is COC1OC(C)(C(O)C(C)(C)O)CC1C1CC=C2C1(C)CCC1C3(C)CCC(OC(=O)C=C(C)C)C(C)(C)C3CC(O)C21C.

What is the InChIKey of [17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxy-5-methyloxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate?

The InChIKey is ZMFONCOJLUKLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60O7/c1-21(2)18-29(39)43-28-15-17-35(8)25-14-16-34(7)23(22-20-36(9,44-30(22)42-11)31(40)33(5,6)41)12-13-24(34)37(25,10)27(38)19-26(35)32(28,3)4/h13,18,22-23,25-28,30-31,38,40-41H,12,14-17,19-20H2,1-11H3.

What are the key properties of [17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxy-5-methyloxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate?

[17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxy-5-methyloxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate has a molecular weight of 616.88 g/mol, XLogP of 6.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [17-[5-(1,2-dihydroxy-2-methylpropyl)-2-methoxy-5-methyloxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 163092550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).