2-[2-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl methanesulfonate

C32H56O5S — CID 59753236

About 2-[2-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl methanesulfonate

2-[2-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl methanesulfonate (PubChem CID 59753236) has the molecular formula C32H56O5S and a molecular weight of 552.86 g/mol. Its IUPAC name is 2-[2-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[2-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl methanesulfonate
• PubChem CID: 59753236
• Molecular Formula: C32H56O5S
• Molecular Weight: 552.86 g/mol
• Exact Mass: 552.38
• IUPAC Name: 2-[2-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl methanesulfonate
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4C[C@@H](OCCOCCOS(C)(=O)=O)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C32H56O5S/c1-23(2)8-7-9-24(3)28-12-13-29-27-11-10-25-22-26(36-20-18-35-19-21-37-38(6,33)34)14-16-31(25,4)30(27)15-17-32(28,29)5/h10,23-24,26-30H,7-9,11-22H2,1-6H3/t24?,26-,27?,28?,29?,30?,31-,32+/m0/s1
• InChIKey: MPGVDBHXNHQRHA-AGFJMXOLSA-N
• XLogP: 7.41
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.86
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl methanesulfonate?

The IUPAC name of 2-[2-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl methanesulfonate (CID 59753236) is 2-[2-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl methanesulfonate.

What is the SMILES notation for 2-[2-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl methanesulfonate?

The canonical SMILES for 2-[2-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl methanesulfonate is CC(C)CCCC(C)C1CCC2C3CC=C4C[C@@H](OCCOCCOS(C)(=O)=O)CC[C@]4(C)C3CC[C@]12C.

What is the InChIKey of 2-[2-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl methanesulfonate?

The InChIKey is MPGVDBHXNHQRHA-AGFJMXOLSA-N. The full InChI is InChI=1S/C32H56O5S/c1-23(2)8-7-9-24(3)28-12-13-29-27-11-10-25-22-26(36-20-18-35-19-21-37-38(6,33)34)14-16-31(25,4)30(27)15-17-32(28,29)5/h10,23-24,26-30H,7-9,11-22H2,1-6H3/t24?,26-,27?,28?,29?,30?,31-,32+/m0/s1.

What are the key properties of 2-[2-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl methanesulfonate?

2-[2-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl methanesulfonate has a molecular weight of 552.86 g/mol, XLogP of 7.41, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]ethyl methanesulfonate is sourced from PubChem (CID 59753236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).