[4-[[(4aS,10aS)-2-hydroxy-7-methylsulfonyloxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl] methanesulfonate

C26H34O7S2 — CID 87505971

IUPAC[4-[[(4aS,10aS)-2-hydroxy-7-methylsulfonyloxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl] methanesulfonate
SMILESCCCC1(O)CC[C@@]2(Cc3ccc(OS(C)(=O)=O)cc3)c3ccc(OS(C)(=O)=O)cc3CC[C@H]2C1
InChIInChI=1S/C26H34O7S2/c1-4-13-25(27)14-15-26(17-19-5-9-22(10-6-19)32-34(2,28)29)21(18-25)8-7-20-16-23(11-12-24(20)26)33-35(3,30)31/h5-6,9-12,16,21,27H,4,7-8,13-15,17-18H2,1-3H3/t21-,25?,26-/m0/s1
InChIKeyORLZIUGRYMKOTF-BYGDIKGKSA-N
MW522.69 g/mol
LogP4.12
Rot. Bonds8

About [4-[[(4aS,10aS)-2-hydroxy-7-methylsulfonyloxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl] methanesulfonate

[4-[[(4aS,10aS)-2-hydroxy-7-methylsulfonyloxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl] methanesulfonate (PubChem CID 87505971) has the molecular formula C26H34O7S2 and a molecular weight of 522.69 g/mol. Its IUPAC name is [4-[[(4aS,10aS)-2-hydroxy-7-methylsulfonyloxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[(4aS,10aS)-2-hydroxy-7-methylsulfonyloxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl] methanesulfonate
PubChem CID87505971
Molecular FormulaC26H34O7S2
Molecular Weight522.69 g/mol
Exact Mass522.17
IUPAC Name[4-[[(4aS,10aS)-2-hydroxy-7-methylsulfonyloxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl] methanesulfonate
SMILESCCCC1(O)CC[C@@]2(Cc3ccc(OS(C)(=O)=O)cc3)c3ccc(OS(C)(=O)=O)cc3CC[C@H]2C1
InChIInChI=1S/C26H34O7S2/c1-4-13-25(27)14-15-26(17-19-5-9-22(10-6-19)32-34(2,28)29)21(18-25)8-7-20-16-23(11-12-24(20)26)33-35(3,30)31/h5-6,9-12,16,21,27H,4,7-8,13-15,17-18H2,1-3H3/t21-,25?,26-/m0/s1
InChIKeyORLZIUGRYMKOTF-BYGDIKGKSA-N
XLogP4.12
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.69
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[[(4aS,10aS)-2-hydroxy-7-methylsulfonyloxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[(4aS,10aS)-2-hydroxy-7-methylsulfonyloxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[(4aS,10aS)-2-hydroxy-7-methylsulfonyloxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl] methanesulfonate (CID 87505971) is [4-[[(4aS,10aS)-2-hydroxy-7-methylsulfonyloxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[(4aS,10aS)-2-hydroxy-7-methylsulfonyloxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[(4aS,10aS)-2-hydroxy-7-methylsulfonyloxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl] methanesulfonate is CCCC1(O)CC[C@@]2(Cc3ccc(OS(C)(=O)=O)cc3)c3ccc(OS(C)(=O)=O)cc3CC[C@H]2C1.
What is the InChIKey of [4-[[(4aS,10aS)-2-hydroxy-7-methylsulfonyloxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl] methanesulfonate?
The InChIKey is ORLZIUGRYMKOTF-BYGDIKGKSA-N. The full InChI is InChI=1S/C26H34O7S2/c1-4-13-25(27)14-15-26(17-19-5-9-22(10-6-19)32-34(2,28)29)21(18-25)8-7-20-16-23(11-12-24(20)26)33-35(3,30)31/h5-6,9-12,16,21,27H,4,7-8,13-15,17-18H2,1-3H3/t21-,25?,26-/m0/s1.
What are the key properties of [4-[[(4aS,10aS)-2-hydroxy-7-methylsulfonyloxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl] methanesulfonate?
[4-[[(4aS,10aS)-2-hydroxy-7-methylsulfonyloxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl] methanesulfonate has a molecular weight of 522.69 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4aS,10aS)-2-hydroxy-7-methylsulfonyloxy-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 87505971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).