(3R,5S,7S,8R,9S,10S,13S,14S,17S)-17-methoxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C22H38O2 — CID 134179503

IUPAC(3R,5S,7S,8R,9S,10S,13S,14S,17S)-17-methoxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCO[C@H]1CC[C@H]2[C@@H]3[C@@H](C)C[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H38O2/c1-14-12-15-13-20(2,23)10-11-21(15,3)17-8-9-22(4)16(19(14)17)6-7-18(22)24-5/h14-19,23H,6-13H2,1-5H3/t14-,15-,16-,17-,18-,19-,20+,21-,22-/m0/s1
InChIKeyUTXSZBNARVKWEP-CAOWOUHQSA-N
MW334.54 g/mol
LogP5.04
Rot. Bonds1

About (3R,5S,7S,8R,9S,10S,13S,14S,17S)-17-methoxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3R,5S,7S,8R,9S,10S,13S,14S,17S)-17-methoxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 134179503) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is (3R,5S,7S,8R,9S,10S,13S,14S,17S)-17-methoxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5S,7S,8R,9S,10S,13S,14S,17S)-17-methoxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID134179503
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name(3R,5S,7S,8R,9S,10S,13S,14S,17S)-17-methoxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCO[C@H]1CC[C@H]2[C@@H]3[C@@H](C)C[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H38O2/c1-14-12-15-13-20(2,23)10-11-21(15,3)17-8-9-22(4)16(19(14)17)6-7-18(22)24-5/h14-19,23H,6-13H2,1-5H3/t14-,15-,16-,17-,18-,19-,20+,21-,22-/m0/s1
InChIKeyUTXSZBNARVKWEP-CAOWOUHQSA-N
XLogP5.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,5S,7S,8R,9S,10S,13S,14S,17S)-17-methoxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3R,5R,8R,9S,10S,13S,14S,17S)-17-methoxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 70070140
(3R,5S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134179920
1-[(3R,5S,7S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 162115345
[(5R,7R,8S,9S,10R,13S,14R,17R)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124916728
3,3-difluoro-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;ethane
CID 156740962
(3S,5R,8S,9R,10R,13R,14R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8S,9R,10R,13R,14R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 161385865
17-(2-hydroxy-2-methylpropoxy)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123387042
[(5S,7R,8R,9S,10S,13S,14S,17S)-7,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 99574142
1-[2-[(3R,5S,7R,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139363386
1-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone
CID 134179537
1-[(3R,5S,7S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone
CID 134179536
(7S,8R,9S,10R,13S,14S,17S)-17-methoxy-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70562741

Frequently Asked Questions

What is the IUPAC name of (3R,5S,7S,8R,9S,10S,13S,14S,17S)-17-methoxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5S,7S,8R,9S,10S,13S,14S,17S)-17-methoxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 134179503) is (3R,5S,7S,8R,9S,10S,13S,14S,17S)-17-methoxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5S,7S,8R,9S,10S,13S,14S,17S)-17-methoxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5S,7S,8R,9S,10S,13S,14S,17S)-17-methoxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CO[C@H]1CC[C@H]2[C@@H]3[C@@H](C)C[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5S,7S,8R,9S,10S,13S,14S,17S)-17-methoxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is UTXSZBNARVKWEP-CAOWOUHQSA-N. The full InChI is InChI=1S/C22H38O2/c1-14-12-15-13-20(2,23)10-11-21(15,3)17-8-9-22(4)16(19(14)17)6-7-18(22)24-5/h14-19,23H,6-13H2,1-5H3/t14-,15-,16-,17-,18-,19-,20+,21-,22-/m0/s1.
What are the key properties of (3R,5S,7S,8R,9S,10S,13S,14S,17S)-17-methoxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3R,5S,7S,8R,9S,10S,13S,14S,17S)-17-methoxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 334.54 g/mol, XLogP of 5.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,7S,8R,9S,10S,13S,14S,17S)-17-methoxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134179503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).