(1R,2R,3aS,3bR,5aR,7R,9aS,9bS,11aS)-2-fluoro-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromene-1,7-diol

C18H29FO3 — CID 11716595

IUPAC(1R,2R,3aS,3bR,5aR,7R,9aS,9bS,11aS)-2-fluoro-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromene-1,7-diol
SMILESC[C@]12CO[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](F)C[C@@H]12
InChIInChI=1S/C18H29FO3/c1-17-6-5-12-11(13(17)8-14(19)16(17)21)4-3-10-7-15(20)22-9-18(10,12)2/h10-16,20-21H,3-9H2,1-2H3/t10-,11-,12+,13+,14-,15-,16+,17+,18+/m1/s1
InChIKeyNVUGRKWOAPOQNT-SRUZXEAMSA-N
MW312.43 g/mol
LogP2.89
Rot. Bonds

About (1R,2R,3aS,3bR,5aR,7R,9aS,9bS,11aS)-2-fluoro-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromene-1,7-diol

(1R,2R,3aS,3bR,5aR,7R,9aS,9bS,11aS)-2-fluoro-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromene-1,7-diol (PubChem CID 11716595) has the molecular formula C18H29FO3 and a molecular weight of 312.43 g/mol. Its IUPAC name is (1R,2R,3aS,3bR,5aR,7R,9aS,9bS,11aS)-2-fluoro-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromene-1,7-diol.

Molecular Properties

Compound Name(1R,2R,3aS,3bR,5aR,7R,9aS,9bS,11aS)-2-fluoro-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromene-1,7-diol
PubChem CID11716595
Molecular FormulaC18H29FO3
Molecular Weight312.43 g/mol
Exact Mass312.21
IUPAC Name(1R,2R,3aS,3bR,5aR,7R,9aS,9bS,11aS)-2-fluoro-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromene-1,7-diol
SMILESC[C@]12CO[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](F)C[C@@H]12
InChIInChI=1S/C18H29FO3/c1-17-6-5-12-11(13(17)8-14(19)16(17)21)4-3-10-7-15(20)22-9-18(10,12)2/h10-16,20-21H,3-9H2,1-2H3/t10-,11-,12+,13+,14-,15-,16+,17+,18+/m1/s1
InChIKeyNVUGRKWOAPOQNT-SRUZXEAMSA-N
XLogP2.89
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2R,3aS,3bR,5aR,7R,9aS,9bS,11aS)-2-fluoro-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromene-1,7-diol with MolForge

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Related Compounds

(8R,9R,10S,13S,14S)-16-fluoro-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67024951
(8R,9R,10S,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67024671
(3R,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11738384
(3R,5S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11483660
(3S,5R,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11197600
(2S,3S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3,16,17-tetrol
CID 69044732
(3S,5S,8R,9S,10S,13S,14S,16R,17R)-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 10881337
(3R,5S,8R,9S,10S,13S,14S,16R,17R)-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 16661955
(8R,9R,10S,13S,14S)-16-chloro-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 70359591
(3S,10S,13S,16R)-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11177555
(3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 25425685
(5S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 117066476

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aS,3bR,5aR,7R,9aS,9bS,11aS)-2-fluoro-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromene-1,7-diol?
The IUPAC name of (1R,2R,3aS,3bR,5aR,7R,9aS,9bS,11aS)-2-fluoro-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromene-1,7-diol (CID 11716595) is (1R,2R,3aS,3bR,5aR,7R,9aS,9bS,11aS)-2-fluoro-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromene-1,7-diol.
What is the SMILES notation for (1R,2R,3aS,3bR,5aR,7R,9aS,9bS,11aS)-2-fluoro-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromene-1,7-diol?
The canonical SMILES for (1R,2R,3aS,3bR,5aR,7R,9aS,9bS,11aS)-2-fluoro-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromene-1,7-diol is C[C@]12CO[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](F)C[C@@H]12.
What is the InChIKey of (1R,2R,3aS,3bR,5aR,7R,9aS,9bS,11aS)-2-fluoro-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromene-1,7-diol?
The InChIKey is NVUGRKWOAPOQNT-SRUZXEAMSA-N. The full InChI is InChI=1S/C18H29FO3/c1-17-6-5-12-11(13(17)8-14(19)16(17)21)4-3-10-7-15(20)22-9-18(10,12)2/h10-16,20-21H,3-9H2,1-2H3/t10-,11-,12+,13+,14-,15-,16+,17+,18+/m1/s1.
What are the key properties of (1R,2R,3aS,3bR,5aR,7R,9aS,9bS,11aS)-2-fluoro-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromene-1,7-diol?
(1R,2R,3aS,3bR,5aR,7R,9aS,9bS,11aS)-2-fluoro-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromene-1,7-diol has a molecular weight of 312.43 g/mol, XLogP of 2.89, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aS,3bR,5aR,7R,9aS,9bS,11aS)-2-fluoro-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromene-1,7-diol is sourced from PubChem (CID 11716595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).