(1S,2S,10S,11R,12S,14S,15S,24S)-11-fluoro-12-hydroxy-15-(2-hydroxyacetyl)-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-5,8,17,19,21-pentaen-7-one;hydrate

C29H35FO5 — CID 6917656

IUPAC(1S,2S,10S,11R,12S,14S,15S,24S)-11-fluoro-12-hydroxy-15-(2-hydroxyacetyl)-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-5,8,17,19,21-pentaen-7-one;hydrate
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4Cc5ccccc5C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.O
InChIInChI=1S/C29H33FO4.H2O/c1-26-10-9-21(32)12-19(26)7-8-22-23-13-20-11-17-5-3-4-6-18(17)14-28(20,25(34)16-31)27(23,2)15-24(33)29(22,26)30;/h3-6,9-10,12,20,22-24,31,33H,7-8,11,13-16H2,1-2H3;1H2/t20-,22+,23+,24+,26+,27+,28-,29+;/m1./s1
InChIKeyXBGQGAPUUJJOTA-KWLUMGGGSA-N
MW482.59 g/mol
LogP3.11
Rot. Bonds2

About (1S,2S,10S,11R,12S,14S,15S,24S)-11-fluoro-12-hydroxy-15-(2-hydroxyacetyl)-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-5,8,17,19,21-pentaen-7-one;hydrate

(1S,2S,10S,11R,12S,14S,15S,24S)-11-fluoro-12-hydroxy-15-(2-hydroxyacetyl)-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-5,8,17,19,21-pentaen-7-one;hydrate (PubChem CID 6917656) has the molecular formula C29H35FO5 and a molecular weight of 482.59 g/mol. Its IUPAC name is (1S,2S,10S,11R,12S,14S,15S,24S)-11-fluoro-12-hydroxy-15-(2-hydroxyacetyl)-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-5,8,17,19,21-pentaen-7-one;hydrate.

Molecular Properties

Compound Name(1S,2S,10S,11R,12S,14S,15S,24S)-11-fluoro-12-hydroxy-15-(2-hydroxyacetyl)-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-5,8,17,19,21-pentaen-7-one;hydrate
PubChem CID6917656
Molecular FormulaC29H35FO5
Molecular Weight482.59 g/mol
Exact Mass482.25
IUPAC Name(1S,2S,10S,11R,12S,14S,15S,24S)-11-fluoro-12-hydroxy-15-(2-hydroxyacetyl)-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-5,8,17,19,21-pentaen-7-one;hydrate
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4Cc5ccccc5C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.O
InChIInChI=1S/C29H33FO4.H2O/c1-26-10-9-21(32)12-19(26)7-8-22-23-13-20-11-17-5-3-4-6-18(17)14-28(20,25(34)16-31)27(23,2)15-24(33)29(22,26)30;/h3-6,9-10,12,20,22-24,31,33H,7-8,11,13-16H2,1-2H3;1H2/t20-,22+,23+,24+,26+,27+,28-,29+;/m1./s1
InChIKeyXBGQGAPUUJJOTA-KWLUMGGGSA-N
XLogP3.11
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,10S,11R,12S,14S,15S,24S)-11-fluoro-12-hydroxy-15-(2-hydroxyacetyl)-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-5,8,17,19,21-pentaen-7-one;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,10S,11R,12S,14S,15S,24S)-11-fluoro-12-hydroxy-15-(2-hydroxyacetyl)-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-5,8,17,19,21-pentaen-7-one;hydrate?
The IUPAC name of (1S,2S,10S,11R,12S,14S,15S,24S)-11-fluoro-12-hydroxy-15-(2-hydroxyacetyl)-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-5,8,17,19,21-pentaen-7-one;hydrate (CID 6917656) is (1S,2S,10S,11R,12S,14S,15S,24S)-11-fluoro-12-hydroxy-15-(2-hydroxyacetyl)-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-5,8,17,19,21-pentaen-7-one;hydrate.
What is the SMILES notation for (1S,2S,10S,11R,12S,14S,15S,24S)-11-fluoro-12-hydroxy-15-(2-hydroxyacetyl)-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-5,8,17,19,21-pentaen-7-one;hydrate?
The canonical SMILES for (1S,2S,10S,11R,12S,14S,15S,24S)-11-fluoro-12-hydroxy-15-(2-hydroxyacetyl)-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-5,8,17,19,21-pentaen-7-one;hydrate is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4Cc5ccccc5C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.O.
What is the InChIKey of (1S,2S,10S,11R,12S,14S,15S,24S)-11-fluoro-12-hydroxy-15-(2-hydroxyacetyl)-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-5,8,17,19,21-pentaen-7-one;hydrate?
The InChIKey is XBGQGAPUUJJOTA-KWLUMGGGSA-N. The full InChI is InChI=1S/C29H33FO4.H2O/c1-26-10-9-21(32)12-19(26)7-8-22-23-13-20-11-17-5-3-4-6-18(17)14-28(20,25(34)16-31)27(23,2)15-24(33)29(22,26)30;/h3-6,9-10,12,20,22-24,31,33H,7-8,11,13-16H2,1-2H3;1H2/t20-,22+,23+,24+,26+,27+,28-,29+;/m1./s1.
What are the key properties of (1S,2S,10S,11R,12S,14S,15S,24S)-11-fluoro-12-hydroxy-15-(2-hydroxyacetyl)-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-5,8,17,19,21-pentaen-7-one;hydrate?
(1S,2S,10S,11R,12S,14S,15S,24S)-11-fluoro-12-hydroxy-15-(2-hydroxyacetyl)-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-5,8,17,19,21-pentaen-7-one;hydrate has a molecular weight of 482.59 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10S,11R,12S,14S,15S,24S)-11-fluoro-12-hydroxy-15-(2-hydroxyacetyl)-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosa-5,8,17,19,21-pentaen-7-one;hydrate is sourced from PubChem (CID 6917656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).