(1S,3S,4aS,4bS,10bS,12R)-1-ethoxy-3-fluoro-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysene

C22H31FO2 — CID 101192163

IUPAC(1S,3S,4aS,4bS,10bS,12R)-1-ethoxy-3-fluoro-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysene
SMILESCCO[C@H]1C[C@@H](F)C[C@@H]2C1C(C)C[C@@H]1c3ccc(OC)cc3CC[C@H]12
InChIInChI=1S/C22H31FO2/c1-4-25-21-12-15(23)11-20-18-7-5-14-10-16(24-3)6-8-17(14)19(18)9-13(2)22(20)21/h6,8,10,13,15,18-22H,4-5,7,9,11-12H2,1-3H3/t13?,15-,18+,19+,20-,21-,22?/m0/s1
InChIKeyJFONMZPZGBKCTO-RAHHCSJZSA-N
MW346.49 g/mol
LogP5.15
Rot. Bonds3

About (1S,3S,4aS,4bS,10bS,12R)-1-ethoxy-3-fluoro-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysene

(1S,3S,4aS,4bS,10bS,12R)-1-ethoxy-3-fluoro-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysene (PubChem CID 101192163) has the molecular formula C22H31FO2 and a molecular weight of 346.49 g/mol. Its IUPAC name is (1S,3S,4aS,4bS,10bS,12R)-1-ethoxy-3-fluoro-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysene.

Molecular Properties

Compound Name(1S,3S,4aS,4bS,10bS,12R)-1-ethoxy-3-fluoro-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysene
PubChem CID101192163
Molecular FormulaC22H31FO2
Molecular Weight346.49 g/mol
Exact Mass346.23
IUPAC Name(1S,3S,4aS,4bS,10bS,12R)-1-ethoxy-3-fluoro-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysene
SMILESCCO[C@H]1C[C@@H](F)C[C@@H]2C1C(C)C[C@@H]1c3ccc(OC)cc3CC[C@H]12
InChIInChI=1S/C22H31FO2/c1-4-25-21-12-15(23)11-20-18-7-5-14-10-16(24-3)6-8-17(14)19(18)9-13(2)22(20)21/h6,8,10,13,15,18-22H,4-5,7,9,11-12H2,1-3H3/t13?,15-,18+,19+,20-,21-,22?/m0/s1
InChIKeyJFONMZPZGBKCTO-RAHHCSJZSA-N
XLogP5.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,3S,4aS,4bS,10bS,12R)-1-ethoxy-3-fluoro-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysene with MolForge

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Related Compounds

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CID 101192156
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(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
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(13S,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
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(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
3-methoxy-17-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 14583318
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329
(1R,2S,4aS,10aR)-1-butyl-7-methoxy-2-methyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one
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(8R,9S,13S,14S)-13-ethyl-3-methoxy-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one
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(Z)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 29057021
(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4aS,4bS,10bS,12R)-1-ethoxy-3-fluoro-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysene?
The IUPAC name of (1S,3S,4aS,4bS,10bS,12R)-1-ethoxy-3-fluoro-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysene (CID 101192163) is (1S,3S,4aS,4bS,10bS,12R)-1-ethoxy-3-fluoro-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysene.
What is the SMILES notation for (1S,3S,4aS,4bS,10bS,12R)-1-ethoxy-3-fluoro-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysene?
The canonical SMILES for (1S,3S,4aS,4bS,10bS,12R)-1-ethoxy-3-fluoro-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysene is CCO[C@H]1C[C@@H](F)C[C@@H]2C1C(C)C[C@@H]1c3ccc(OC)cc3CC[C@H]12.
What is the InChIKey of (1S,3S,4aS,4bS,10bS,12R)-1-ethoxy-3-fluoro-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysene?
The InChIKey is JFONMZPZGBKCTO-RAHHCSJZSA-N. The full InChI is InChI=1S/C22H31FO2/c1-4-25-21-12-15(23)11-20-18-7-5-14-10-16(24-3)6-8-17(14)19(18)9-13(2)22(20)21/h6,8,10,13,15,18-22H,4-5,7,9,11-12H2,1-3H3/t13?,15-,18+,19+,20-,21-,22?/m0/s1.
What are the key properties of (1S,3S,4aS,4bS,10bS,12R)-1-ethoxy-3-fluoro-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysene?
(1S,3S,4aS,4bS,10bS,12R)-1-ethoxy-3-fluoro-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysene has a molecular weight of 346.49 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4aS,4bS,10bS,12R)-1-ethoxy-3-fluoro-8-methoxy-12-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysene is sourced from PubChem (CID 101192163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).