(3S,10R,13S,17S)-3,17-dimethoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene

C22H36O2 — CID 167070341

IUPAC(3S,10R,13S,17S)-3,17-dimethoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
SMILESCO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@]2(C)OC)C1
InChIInChI=1S/C22H36O2/c1-20-11-8-16(23-4)14-15(20)6-7-17-18(20)9-12-21(2)19(17)10-13-22(21,3)24-5/h6,16-19H,7-14H2,1-5H3/t16-,17?,18?,19?,20-,21-,22-/m0/s1
InChIKeyWYMDZSSNCHQTTR-ALTMMPCJSA-N
MW332.53 g/mol
LogP5.37
Rot. Bonds2

About (3S,10R,13S,17S)-3,17-dimethoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene

(3S,10R,13S,17S)-3,17-dimethoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene (PubChem CID 167070341) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (3S,10R,13S,17S)-3,17-dimethoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,10R,13S,17S)-3,17-dimethoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
PubChem CID167070341
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name(3S,10R,13S,17S)-3,17-dimethoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
SMILESCO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@]2(C)OC)C1
InChIInChI=1S/C22H36O2/c1-20-11-8-16(23-4)14-15(20)6-7-17-18(20)9-12-21(2)19(17)10-13-22(21,3)24-5/h6,16-19H,7-14H2,1-5H3/t16-,17?,18?,19?,20-,21-,22-/m0/s1
InChIKeyWYMDZSSNCHQTTR-ALTMMPCJSA-N
XLogP5.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,10R,13S,17S)-3,17-dimethoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

(3R,8R,9S,10R,13S,14R,17R)-3-methoxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]
CID 11872545
(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxetane]
CID 130231281
1-[(13S,17S)-3-methoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130253869
trimethyl-[[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-trimethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]silane
CID 22214247
(3S,10R,13S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70857153
(8S,10aR,12aS)-8-methoxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
CID 58240606
(8S,9S,10R,13R,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 154102223
(E,3R,8R,9S,10R,13S,14S)-N,3-dimethoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-imine
CID 91741629
(3S,8S,9S,10R,13R,14S,16R)-3-methoxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ol
CID 99575390
17-hydroxy-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 3580302
CID 11874533
CID 11874533
(1R)-1-[(3S,10R,13S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 129107367

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S,17S)-3,17-dimethoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (3S,10R,13S,17S)-3,17-dimethoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene (CID 167070341) is (3S,10R,13S,17S)-3,17-dimethoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,10R,13S,17S)-3,17-dimethoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (3S,10R,13S,17S)-3,17-dimethoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene is CO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@]2(C)OC)C1.
What is the InChIKey of (3S,10R,13S,17S)-3,17-dimethoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene?
The InChIKey is WYMDZSSNCHQTTR-ALTMMPCJSA-N. The full InChI is InChI=1S/C22H36O2/c1-20-11-8-16(23-4)14-15(20)6-7-17-18(20)9-12-21(2)19(17)10-13-22(21,3)24-5/h6,16-19H,7-14H2,1-5H3/t16-,17?,18?,19?,20-,21-,22-/m0/s1.
What are the key properties of (3S,10R,13S,17S)-3,17-dimethoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene?
(3S,10R,13S,17S)-3,17-dimethoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene has a molecular weight of 332.53 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13S,17S)-3,17-dimethoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 167070341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).