[(4R,5R,17S)-17-fluoro-5-(fluoromethylsulfanylcarbonyl)-4,6,8,10,11-pentamethyl-14-methylidene-9-oxatetracyclo[8.8.0.02,6.011,16]octadeca-12,15-dien-5-yl] furan-2-carboxylate

C30H36F2O5S — CID 142113986

IUPAC[(4R,5R,17S)-17-fluoro-5-(fluoromethylsulfanylcarbonyl)-4,6,8,10,11-pentamethyl-14-methylidene-9-oxatetracyclo[8.8.0.02,6.011,16]octadeca-12,15-dien-5-yl] furan-2-carboxylate
SMILESC=C1C=CC2(C)C(=C1)[C@@H](F)CC1C3C[C@@H](C)[C@](OC(=O)c4ccco4)(C(=O)SCF)C3(C)CC(C)OC12C
InChIInChI=1S/C30H36F2O5S/c1-17-9-10-27(4)22(12-17)23(32)14-21-20-13-18(2)30(26(34)38-16-31,37-25(33)24-8-7-11-35-24)28(20,5)15-19(3)36-29(21,27)6/h7-12,18-21,23H,1,13-16H2,2-6H3/t18-,19?,20?,21?,23+,27?,28?,29?,30+/m1/s1
InChIKeyNSCKSCDCSTWZAM-IBQMXSOASA-N
MW546.68 g/mol
LogP7.01
Rot. Bonds4

About [(4R,5R,17S)-17-fluoro-5-(fluoromethylsulfanylcarbonyl)-4,6,8,10,11-pentamethyl-14-methylidene-9-oxatetracyclo[8.8.0.02,6.011,16]octadeca-12,15-dien-5-yl] furan-2-carboxylate

[(4R,5R,17S)-17-fluoro-5-(fluoromethylsulfanylcarbonyl)-4,6,8,10,11-pentamethyl-14-methylidene-9-oxatetracyclo[8.8.0.02,6.011,16]octadeca-12,15-dien-5-yl] furan-2-carboxylate (PubChem CID 142113986) has the molecular formula C30H36F2O5S and a molecular weight of 546.68 g/mol. Its IUPAC name is [(4R,5R,17S)-17-fluoro-5-(fluoromethylsulfanylcarbonyl)-4,6,8,10,11-pentamethyl-14-methylidene-9-oxatetracyclo[8.8.0.02,6.011,16]octadeca-12,15-dien-5-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(4R,5R,17S)-17-fluoro-5-(fluoromethylsulfanylcarbonyl)-4,6,8,10,11-pentamethyl-14-methylidene-9-oxatetracyclo[8.8.0.02,6.011,16]octadeca-12,15-dien-5-yl] furan-2-carboxylate
PubChem CID142113986
Molecular FormulaC30H36F2O5S
Molecular Weight546.68 g/mol
Exact Mass546.23
IUPAC Name[(4R,5R,17S)-17-fluoro-5-(fluoromethylsulfanylcarbonyl)-4,6,8,10,11-pentamethyl-14-methylidene-9-oxatetracyclo[8.8.0.02,6.011,16]octadeca-12,15-dien-5-yl] furan-2-carboxylate
SMILESC=C1C=CC2(C)C(=C1)[C@@H](F)CC1C3C[C@@H](C)[C@](OC(=O)c4ccco4)(C(=O)SCF)C3(C)CC(C)OC12C
InChIInChI=1S/C30H36F2O5S/c1-17-9-10-27(4)22(12-17)23(32)14-21-20-13-18(2)30(26(34)38-16-31,37-25(33)24-8-7-11-35-24)28(20,5)15-19(3)36-29(21,27)6/h7-12,18-21,23H,1,13-16H2,2-6H3/t18-,19?,20?,21?,23+,27?,28?,29?,30+/m1/s1
InChIKeyNSCKSCDCSTWZAM-IBQMXSOASA-N
XLogP7.01
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(4R,5R,17S)-17-fluoro-5-(fluoromethylsulfanylcarbonyl)-4,6,8,10,11-pentamethyl-14-methylidene-9-oxatetracyclo[8.8.0.02,6.011,16]octadeca-12,15-dien-5-yl] furan-2-carboxylate with MolForge

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Related Compounds

[(1S,2S,8S,10S,11S,13R,14R,15S,17R)-8-fluoro-14-(fluoromethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] furan-2-carboxylate
CID 10229682
[(6S,9R,13S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 142853508
4-amino-2-hydroxybenzoic acid;[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 174674160
[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-17-(fluoromethoxysulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 24771997
[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-16-iodo-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 89366829
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethoxysulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 169447078
[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-hydroxybut-2-enylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 123178135
[(6S,9R,10S,11S,13S,17R)-6,9-difluoro-17-(furan-2-carbonylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 89311472
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(dimethylcarbamoylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 87635250
(10S,13S)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 90766406
[(8S,9R,10S,13S,14S)-6,9-difluoro-17-(fluoromethoxycarbothioyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 87278727
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-[4-(2-fluoro-2-methylpropanoyl)oxybut-2-ynylsulfanylcarbonyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 24771884

Frequently Asked Questions

What is the IUPAC name of [(4R,5R,17S)-17-fluoro-5-(fluoromethylsulfanylcarbonyl)-4,6,8,10,11-pentamethyl-14-methylidene-9-oxatetracyclo[8.8.0.02,6.011,16]octadeca-12,15-dien-5-yl] furan-2-carboxylate?
The IUPAC name of [(4R,5R,17S)-17-fluoro-5-(fluoromethylsulfanylcarbonyl)-4,6,8,10,11-pentamethyl-14-methylidene-9-oxatetracyclo[8.8.0.02,6.011,16]octadeca-12,15-dien-5-yl] furan-2-carboxylate (CID 142113986) is [(4R,5R,17S)-17-fluoro-5-(fluoromethylsulfanylcarbonyl)-4,6,8,10,11-pentamethyl-14-methylidene-9-oxatetracyclo[8.8.0.02,6.011,16]octadeca-12,15-dien-5-yl] furan-2-carboxylate.
What is the SMILES notation for [(4R,5R,17S)-17-fluoro-5-(fluoromethylsulfanylcarbonyl)-4,6,8,10,11-pentamethyl-14-methylidene-9-oxatetracyclo[8.8.0.02,6.011,16]octadeca-12,15-dien-5-yl] furan-2-carboxylate?
The canonical SMILES for [(4R,5R,17S)-17-fluoro-5-(fluoromethylsulfanylcarbonyl)-4,6,8,10,11-pentamethyl-14-methylidene-9-oxatetracyclo[8.8.0.02,6.011,16]octadeca-12,15-dien-5-yl] furan-2-carboxylate is C=C1C=CC2(C)C(=C1)[C@@H](F)CC1C3C[C@@H](C)[C@](OC(=O)c4ccco4)(C(=O)SCF)C3(C)CC(C)OC12C.
What is the InChIKey of [(4R,5R,17S)-17-fluoro-5-(fluoromethylsulfanylcarbonyl)-4,6,8,10,11-pentamethyl-14-methylidene-9-oxatetracyclo[8.8.0.02,6.011,16]octadeca-12,15-dien-5-yl] furan-2-carboxylate?
The InChIKey is NSCKSCDCSTWZAM-IBQMXSOASA-N. The full InChI is InChI=1S/C30H36F2O5S/c1-17-9-10-27(4)22(12-17)23(32)14-21-20-13-18(2)30(26(34)38-16-31,37-25(33)24-8-7-11-35-24)28(20,5)15-19(3)36-29(21,27)6/h7-12,18-21,23H,1,13-16H2,2-6H3/t18-,19?,20?,21?,23+,27?,28?,29?,30+/m1/s1.
What are the key properties of [(4R,5R,17S)-17-fluoro-5-(fluoromethylsulfanylcarbonyl)-4,6,8,10,11-pentamethyl-14-methylidene-9-oxatetracyclo[8.8.0.02,6.011,16]octadeca-12,15-dien-5-yl] furan-2-carboxylate?
[(4R,5R,17S)-17-fluoro-5-(fluoromethylsulfanylcarbonyl)-4,6,8,10,11-pentamethyl-14-methylidene-9-oxatetracyclo[8.8.0.02,6.011,16]octadeca-12,15-dien-5-yl] furan-2-carboxylate has a molecular weight of 546.68 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,17S)-17-fluoro-5-(fluoromethylsulfanylcarbonyl)-4,6,8,10,11-pentamethyl-14-methylidene-9-oxatetracyclo[8.8.0.02,6.011,16]octadeca-12,15-dien-5-yl] furan-2-carboxylate is sourced from PubChem (CID 142113986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).