[2-[(1S,2S,4R,6S,7S,9S,10R,11S)-10-fluoro-9-hydroxy-4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-12,15-dienyl]-2-oxoethyl] 5-(oxiran-2-yl)pentanoate

C30H39FO6 — CID 167153802

IUPAC[2-[(1S,2S,4R,6S,7S,9S,10R,11S)-10-fluoro-9-hydroxy-4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-12,15-dienyl]-2-oxoethyl] 5-(oxiran-2-yl)pentanoate
SMILESC[C@]12C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]1(C(=O)COC(=O)CCCCC1CO1)C2
InChIInChI=1S/C30H39FO6/c1-26-13-22-21-9-8-18-12-19(32)10-11-27(18,2)30(21,31)23(33)14-28(22,3)29(26,17-26)24(34)16-37-25(35)7-5-4-6-20-15-36-20/h10-12,20-23,33H,4-9,13-17H2,1-3H3/t20?,21-,22-,23-,26+,27-,28-,29-,30-/m0/s1
InChIKeyLSQNIPDNSBIDOL-IUTVSZSVSA-N
MW514.63 g/mol
LogP4.43
Rot. Bonds8

About [2-[(1S,2S,4R,6S,7S,9S,10R,11S)-10-fluoro-9-hydroxy-4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-12,15-dienyl]-2-oxoethyl] 5-(oxiran-2-yl)pentanoate

[2-[(1S,2S,4R,6S,7S,9S,10R,11S)-10-fluoro-9-hydroxy-4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-12,15-dienyl]-2-oxoethyl] 5-(oxiran-2-yl)pentanoate (PubChem CID 167153802) has the molecular formula C30H39FO6 and a molecular weight of 514.63 g/mol. Its IUPAC name is [2-[(1S,2S,4R,6S,7S,9S,10R,11S)-10-fluoro-9-hydroxy-4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-12,15-dienyl]-2-oxoethyl] 5-(oxiran-2-yl)pentanoate.

Molecular Properties

Compound Name[2-[(1S,2S,4R,6S,7S,9S,10R,11S)-10-fluoro-9-hydroxy-4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-12,15-dienyl]-2-oxoethyl] 5-(oxiran-2-yl)pentanoate
PubChem CID167153802
Molecular FormulaC30H39FO6
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC Name[2-[(1S,2S,4R,6S,7S,9S,10R,11S)-10-fluoro-9-hydroxy-4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-12,15-dienyl]-2-oxoethyl] 5-(oxiran-2-yl)pentanoate
SMILESC[C@]12C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]1(C(=O)COC(=O)CCCCC1CO1)C2
InChIInChI=1S/C30H39FO6/c1-26-13-22-21-9-8-18-12-19(32)10-11-27(18,2)30(21,31)23(33)14-28(22,3)29(26,17-26)24(34)16-37-25(35)7-5-4-6-20-15-36-20/h10-12,20-23,33H,4-9,13-17H2,1-3H3/t20?,21-,22-,23-,26+,27-,28-,29-,30-/m0/s1
InChIKeyLSQNIPDNSBIDOL-IUTVSZSVSA-N
XLogP4.43
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [2-[(1S,2S,4R,6S,7S,9S,10R,11S)-10-fluoro-9-hydroxy-4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-12,15-dienyl]-2-oxoethyl] 5-(oxiran-2-yl)pentanoate with MolForge

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Related Compounds

(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5-(oxiran-2-yl)pentanoate;5-(oxiran-2-yl)pentanoic acid
CID 165001917
bis[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dodecanedioate
CID 177465070
[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 71586939
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dodecanoate
CID 42629212
[2-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] nonanoate
CID 71438593
sodium [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexadecanoate
CID 56591870
[2-[(1S,2S,4R,8S,9S,11S,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] octadecanoate
CID 69331274
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 3084694
[2-[(8R,9S,10S,11S,13S,14R,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 124900821
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-butanoyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexadecanoate
CID 165367309
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
CID 10049987
sodium 4-[2-[(8S,9R,10S,13S,14S,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 164511616

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,6S,7S,9S,10R,11S)-10-fluoro-9-hydroxy-4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-12,15-dienyl]-2-oxoethyl] 5-(oxiran-2-yl)pentanoate?
The IUPAC name of [2-[(1S,2S,4R,6S,7S,9S,10R,11S)-10-fluoro-9-hydroxy-4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-12,15-dienyl]-2-oxoethyl] 5-(oxiran-2-yl)pentanoate (CID 167153802) is [2-[(1S,2S,4R,6S,7S,9S,10R,11S)-10-fluoro-9-hydroxy-4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-12,15-dienyl]-2-oxoethyl] 5-(oxiran-2-yl)pentanoate.
What is the SMILES notation for [2-[(1S,2S,4R,6S,7S,9S,10R,11S)-10-fluoro-9-hydroxy-4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-12,15-dienyl]-2-oxoethyl] 5-(oxiran-2-yl)pentanoate?
The canonical SMILES for [2-[(1S,2S,4R,6S,7S,9S,10R,11S)-10-fluoro-9-hydroxy-4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-12,15-dienyl]-2-oxoethyl] 5-(oxiran-2-yl)pentanoate is C[C@]12C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]1(C(=O)COC(=O)CCCCC1CO1)C2.
What is the InChIKey of [2-[(1S,2S,4R,6S,7S,9S,10R,11S)-10-fluoro-9-hydroxy-4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-12,15-dienyl]-2-oxoethyl] 5-(oxiran-2-yl)pentanoate?
The InChIKey is LSQNIPDNSBIDOL-IUTVSZSVSA-N. The full InChI is InChI=1S/C30H39FO6/c1-26-13-22-21-9-8-18-12-19(32)10-11-27(18,2)30(21,31)23(33)14-28(22,3)29(26,17-26)24(34)16-37-25(35)7-5-4-6-20-15-36-20/h10-12,20-23,33H,4-9,13-17H2,1-3H3/t20?,21-,22-,23-,26+,27-,28-,29-,30-/m0/s1.
What are the key properties of [2-[(1S,2S,4R,6S,7S,9S,10R,11S)-10-fluoro-9-hydroxy-4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-12,15-dienyl]-2-oxoethyl] 5-(oxiran-2-yl)pentanoate?
[2-[(1S,2S,4R,6S,7S,9S,10R,11S)-10-fluoro-9-hydroxy-4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-12,15-dienyl]-2-oxoethyl] 5-(oxiran-2-yl)pentanoate has a molecular weight of 514.63 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2S,4R,6S,7S,9S,10R,11S)-10-fluoro-9-hydroxy-4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-12,15-dienyl]-2-oxoethyl] 5-(oxiran-2-yl)pentanoate is sourced from PubChem (CID 167153802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).