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

C21H30O5S — CID 10620664

IUPAC2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl methanesulfonate
SMILESC[C@]12C[C@H](CCOS(C)(=O)=O)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C21H30O5S/c1-21-12-14(9-10-26-27(2,24)25)20-16-6-4-15(22)11-13(16)3-5-17(20)18(21)7-8-19(21)23/h4,6,11,14,17-20,22-23H,3,5,7-10,12H2,1-2H3/t14-,17-,18-,19-,20+,21-/m0/s1
InChIKeyKSTBRFAYWXRXEX-NWSAAYAGSA-N
MW394.53 g/mol
LogP3.20
Rot. Bonds4

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

2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl methanesulfonate (PubChem CID 10620664) has the molecular formula C21H30O5S and a molecular weight of 394.53 g/mol. Its IUPAC name is 2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl methanesulfonate
PubChem CID10620664
Molecular FormulaC21H30O5S
Molecular Weight394.53 g/mol
Exact Mass394.18
IUPAC Name2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl methanesulfonate
SMILESC[C@]12C[C@H](CCOS(C)(=O)=O)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C21H30O5S/c1-21-12-14(9-10-26-27(2,24)25)20-16-6-4-15(22)11-13(16)3-5-17(20)18(21)7-8-19(21)23/h4,6,11,14,17-20,22-23H,3,5,7-10,12H2,1-2H3/t14-,17-,18-,19-,20+,21-/m0/s1
InChIKeyKSTBRFAYWXRXEX-NWSAAYAGSA-N
XLogP3.20
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl methanesulfonate?
The IUPAC name of 2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl methanesulfonate (CID 10620664) is 2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl methanesulfonate is C[C@]12C[C@H](CCOS(C)(=O)=O)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of 2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl methanesulfonate?
The InChIKey is KSTBRFAYWXRXEX-NWSAAYAGSA-N. The full InChI is InChI=1S/C21H30O5S/c1-21-12-14(9-10-26-27(2,24)25)20-16-6-4-15(22)11-13(16)3-5-17(20)18(21)7-8-19(21)23/h4,6,11,14,17-20,22-23H,3,5,7-10,12H2,1-2H3/t14-,17-,18-,19-,20+,21-/m0/s1.
What are the key properties of 2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl methanesulfonate?
2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl methanesulfonate has a molecular weight of 394.53 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethyl methanesulfonate is sourced from PubChem (CID 10620664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).