1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone

C25H33FN2O5 — CID 59809998

IUPAC1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone
SMILESCC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=Cc6[nH]ncc6C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIInChI=1S/C25H33FN2O5/c1-22(2)32-20-7-14-13-5-16(26)15-6-17-12(10-27-28-17)8-23(15,3)21(13)18(30)9-24(14,4)25(20,33-22)19(31)11-29/h6,10,13-14,16,18,20-21,29-30H,5,7-9,11H2,1-4H3,(H,27,28)/t13-,14-,16-,18-,20+,21+,23-,24-,25+/m0/s1
InChIKeyCTVRFZIXVULUAV-OAPFDVCISA-N
MW460.55 g/mol
LogP2.57
Rot. Bonds2

About 1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone

1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone (PubChem CID 59809998) has the molecular formula C25H33FN2O5 and a molecular weight of 460.55 g/mol. Its IUPAC name is 1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone
PubChem CID59809998
Molecular FormulaC25H33FN2O5
Molecular Weight460.55 g/mol
Exact Mass460.24
IUPAC Name1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone
SMILESCC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=Cc6[nH]ncc6C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIInChI=1S/C25H33FN2O5/c1-22(2)32-20-7-14-13-5-16(26)15-6-17-12(10-27-28-17)8-23(15,3)21(13)18(30)9-24(14,4)25(20,33-22)19(31)11-29/h6,10,13-14,16,18,20-21,29-30H,5,7-9,11H2,1-4H3,(H,27,28)/t13-,14-,16-,18-,20+,21+,23-,24-,25+/m0/s1
InChIKeyCTVRFZIXVULUAV-OAPFDVCISA-N
XLogP2.57
TPSA104.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone with MolForge

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Related Compounds

1-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]-2-hydroxyethanone
CID 58701690
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 66590333
acetic acid;(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 66587155
1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-6-[4-[(4-methylphenyl)methylamino]phenyl]-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9-trien-20-yl]-2-hydroxyethanone
CID 59809768
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13,19-pentamethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 90478911
[2-[(4R,8S,9S,11S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]-2-oxoethyl] acetate
CID 23267081
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-8-(2-chloro-2-fluoroacetyl)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 22800749
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-17,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 22816443
1-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-(4-methylphenyl)imino-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone
CID 59810388
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 67335100
(4R,8S,9S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-8-(2-propan-2-yloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 161139370
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-8-(2-chloro-2-fluoroacetyl)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 22800750

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone (CID 59809998) is 1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone is CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=Cc6[nH]ncc6C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1.
What is the InChIKey of 1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone?
The InChIKey is CTVRFZIXVULUAV-OAPFDVCISA-N. The full InChI is InChI=1S/C25H33FN2O5/c1-22(2)32-20-7-14-13-5-16(26)15-6-17-12(10-27-28-17)8-23(15,3)21(13)18(30)9-24(14,4)25(20,33-22)19(31)11-29/h6,10,13-14,16,18,20-21,29-30H,5,7-9,11H2,1-4H3,(H,27,28)/t13-,14-,16-,18-,20+,21+,23-,24-,25+/m0/s1.
What are the key properties of 1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone?
1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone has a molecular weight of 460.55 g/mol, XLogP of 2.57, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,11S,13S,14S,16R,20S,21S,23S)-11-fluoro-23-hydroxy-2,18,18,21-tetramethyl-17,19-dioxa-6,7-diazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9-trien-20-yl]-2-hydroxyethanone is sourced from PubChem (CID 59809998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).