2-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]ethyl methanesulfonate

C27H34O6S — CID 10791122

IUPAC2-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]ethyl methanesulfonate
SMILESC[C@]12C[C@H](c3ccc(OCCOS(C)(=O)=O)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C27H34O6S/c1-27-16-23(17-3-7-20(8-4-17)32-13-14-33-34(2,30)31)26-21-10-6-19(28)15-18(21)5-9-22(26)24(27)11-12-25(27)29/h3-4,6-8,10,15,22-26,28-29H,5,9,11-14,16H2,1-2H3/t22-,23+,24-,25-,26+,27-/m0/s1
InChIKeyWRKLYIRTAZLCBT-NOIWARKYSA-N
MW486.63 g/mol
LogP4.36
Rot. Bonds6

About 2-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]ethyl methanesulfonate

2-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]ethyl methanesulfonate (PubChem CID 10791122) has the molecular formula C27H34O6S and a molecular weight of 486.63 g/mol. Its IUPAC name is 2-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]ethyl methanesulfonate
PubChem CID10791122
Molecular FormulaC27H34O6S
Molecular Weight486.63 g/mol
Exact Mass486.21
IUPAC Name2-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]ethyl methanesulfonate
SMILESC[C@]12C[C@H](c3ccc(OCCOS(C)(=O)=O)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C27H34O6S/c1-27-16-23(17-3-7-20(8-4-17)32-13-14-33-34(2,30)31)26-21-10-6-19(28)15-18(21)5-9-22(26)24(27)11-12-25(27)29/h3-4,6-8,10,15,22-26,28-29H,5,9,11-14,16H2,1-2H3/t22-,23+,24-,25-,26+,27-/m0/s1
InChIKeyWRKLYIRTAZLCBT-NOIWARKYSA-N
XLogP4.36
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]ethyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]ethyl methanesulfonate?
The IUPAC name of 2-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]ethyl methanesulfonate (CID 10791122) is 2-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]ethyl methanesulfonate is C[C@]12C[C@H](c3ccc(OCCOS(C)(=O)=O)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of 2-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]ethyl methanesulfonate?
The InChIKey is WRKLYIRTAZLCBT-NOIWARKYSA-N. The full InChI is InChI=1S/C27H34O6S/c1-27-16-23(17-3-7-20(8-4-17)32-13-14-33-34(2,30)31)26-21-10-6-19(28)15-18(21)5-9-22(26)24(27)11-12-25(27)29/h3-4,6-8,10,15,22-26,28-29H,5,9,11-14,16H2,1-2H3/t22-,23+,24-,25-,26+,27-/m0/s1.
What are the key properties of 2-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]ethyl methanesulfonate?
2-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]ethyl methanesulfonate has a molecular weight of 486.63 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]ethyl methanesulfonate is sourced from PubChem (CID 10791122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).