[(8S,9S,13S,14S,17R)-13,17-dimethyl-17-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate

C23H32O3S — CID 174178390

IUPAC[(8S,9S,13S,14S,17R)-13,17-dimethyl-17-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
SMILESC=CC[C@@]1(C)CC[C@H]2[C@@H]3CCc4cc(OS(C)(=O)=O)ccc4[C@H]3CC[C@@]21C
InChIInChI=1S/C23H32O3S/c1-5-12-22(2)13-11-21-20-8-6-16-15-17(26-27(4,24)25)7-9-18(16)19(20)10-14-23(21,22)3/h5,7,9,15,19-21H,1,6,8,10-14H2,2-4H3/t19-,20-,21+,22+,23+/m1/s1
InChIKeyNZJTXKXDTCTQJJ-VROINQGHSA-N
MW388.57 g/mol
LogP5.46
Rot. Bonds4

About [(8S,9S,13S,14S,17R)-13,17-dimethyl-17-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate

[(8S,9S,13S,14S,17R)-13,17-dimethyl-17-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate (PubChem CID 174178390) has the molecular formula C23H32O3S and a molecular weight of 388.57 g/mol. Its IUPAC name is [(8S,9S,13S,14S,17R)-13,17-dimethyl-17-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(8S,9S,13S,14S,17R)-13,17-dimethyl-17-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
PubChem CID174178390
Molecular FormulaC23H32O3S
Molecular Weight388.57 g/mol
Exact Mass388.21
IUPAC Name[(8S,9S,13S,14S,17R)-13,17-dimethyl-17-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
SMILESC=CC[C@@]1(C)CC[C@H]2[C@@H]3CCc4cc(OS(C)(=O)=O)ccc4[C@H]3CC[C@@]21C
InChIInChI=1S/C23H32O3S/c1-5-12-22(2)13-11-21-20-8-6-16-15-17(26-27(4,24)25)7-9-18(16)19(20)10-14-23(21,22)3/h5,7,9,15,19-21H,1,6,8,10-14H2,2-4H3/t19-,20-,21+,22+,23+/m1/s1
InChIKeyNZJTXKXDTCTQJJ-VROINQGHSA-N
XLogP5.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.57
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(8S,9S,13S,14S,17R)-13,17-dimethyl-17-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate with MolForge

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Related Compounds

[(8S,9S,13R,14S,17S)-13-methyl-3-methylsulfonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] methanesulfonate
CID 98564597
(13S)-13-methyl-3-prop-2-enoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 19590392
(8R,9S,13S,14S)-3,17,17-trimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 15718548
(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 163052602
bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate
CID 91348249
(13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) sulfate
CID 25202424
(8S,9R,13R,14R,17R)-13,17-dimethyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 92965418
[(8'R,9'R,13'S,14'R)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 11873015
(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-17-[(E)-prop-1-enyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 167581526
(8R,9S,13S,14S,17R)-3-methoxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxetane]
CID 72793484
[(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanol
CID 70474911
(8S,9S,13S,14S,17S)-13-methyl-3-prop-2-enoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 92961862

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,13S,14S,17R)-13,17-dimethyl-17-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate?
The IUPAC name of [(8S,9S,13S,14S,17R)-13,17-dimethyl-17-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate (CID 174178390) is [(8S,9S,13S,14S,17R)-13,17-dimethyl-17-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate.
What is the SMILES notation for [(8S,9S,13S,14S,17R)-13,17-dimethyl-17-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate?
The canonical SMILES for [(8S,9S,13S,14S,17R)-13,17-dimethyl-17-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate is C=CC[C@@]1(C)CC[C@H]2[C@@H]3CCc4cc(OS(C)(=O)=O)ccc4[C@H]3CC[C@@]21C.
What is the InChIKey of [(8S,9S,13S,14S,17R)-13,17-dimethyl-17-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate?
The InChIKey is NZJTXKXDTCTQJJ-VROINQGHSA-N. The full InChI is InChI=1S/C23H32O3S/c1-5-12-22(2)13-11-21-20-8-6-16-15-17(26-27(4,24)25)7-9-18(16)19(20)10-14-23(21,22)3/h5,7,9,15,19-21H,1,6,8,10-14H2,2-4H3/t19-,20-,21+,22+,23+/m1/s1.
What are the key properties of [(8S,9S,13S,14S,17R)-13,17-dimethyl-17-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate?
[(8S,9S,13S,14S,17R)-13,17-dimethyl-17-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate has a molecular weight of 388.57 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,13S,14S,17R)-13,17-dimethyl-17-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate is sourced from PubChem (CID 174178390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).