1-O-[2-[2-[2-[2-[4-[[(E,3S,4R)-1-amino-4-methyl-1-oxooct-6-en-3-yl]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,13S,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] butanedioate

C49H70FNO19 — CID 90397085

IUPAC1-O-[2-[2-[2-[2-[4-[[(E,3S,4R)-1-amino-4-methyl-1-oxooct-6-en-3-yl]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,13S,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] butanedioate
SMILESC/C=C/C[C@@H](C)[C@H](CC(N)=O)OC(=O)OCOC(=O)CCC(=O)OCCOCCOCCOCCOC(=O)CCC(=O)OCC(=O)[C@@]1(O)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C
InChIInChI=1S/C49H70FNO19/c1-6-7-8-31(2)37(27-40(51)55)70-45(60)69-30-68-44(59)14-12-42(57)66-24-22-64-20-18-62-17-19-63-21-23-65-41(56)11-13-43(58)67-29-39(54)49(61)32(3)25-36-35-10-9-33-26-34(52)15-16-46(33,4)48(35,50)38(53)28-47(36,49)5/h6-7,15-16,26,31-32,35-38,53,61H,8-14,17-25,27-30H2,1-5H3,(H2,51,55)/b7-6+/t31-,32+,35?,36?,37+,38?,46+,47+,48+,49+/m1/s1
InChIKeyDLMJKNOSZYJIKF-JAYAHQQWSA-N
MW996.08 g/mol
LogP3.64
Rot. Bonds29

About 1-O-[2-[2-[2-[2-[4-[[(E,3S,4R)-1-amino-4-methyl-1-oxooct-6-en-3-yl]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,13S,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] butanedioate

1-O-[2-[2-[2-[2-[4-[[(E,3S,4R)-1-amino-4-methyl-1-oxooct-6-en-3-yl]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,13S,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] butanedioate (PubChem CID 90397085) has the molecular formula C49H70FNO19 and a molecular weight of 996.08 g/mol. Its IUPAC name is 1-O-[2-[2-[2-[2-[4-[[(E,3S,4R)-1-amino-4-methyl-1-oxooct-6-en-3-yl]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,13S,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] butanedioate.

Molecular Properties

Compound Name1-O-[2-[2-[2-[2-[4-[[(E,3S,4R)-1-amino-4-methyl-1-oxooct-6-en-3-yl]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,13S,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] butanedioate
PubChem CID90397085
Molecular FormulaC49H70FNO19
Molecular Weight996.08 g/mol
Exact Mass995.45
IUPAC Name1-O-[2-[2-[2-[2-[4-[[(E,3S,4R)-1-amino-4-methyl-1-oxooct-6-en-3-yl]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,13S,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] butanedioate
SMILESC/C=C/C[C@@H](C)[C@H](CC(N)=O)OC(=O)OCOC(=O)CCC(=O)OCCOCCOCCOCCOC(=O)CCC(=O)OCC(=O)[C@@]1(O)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C
InChIInChI=1S/C49H70FNO19/c1-6-7-8-31(2)37(27-40(51)55)70-45(60)69-30-68-44(59)14-12-42(57)66-24-22-64-20-18-62-17-19-63-21-23-65-41(56)11-13-43(58)67-29-39(54)49(61)32(3)25-36-35-10-9-33-26-34(52)15-16-46(33,4)48(35,50)38(53)28-47(36,49)5/h6-7,15-16,26,31-32,35-38,53,61H,8-14,17-25,27-30H2,1-5H3,(H2,51,55)/b7-6+/t31-,32+,35?,36?,37+,38?,46+,47+,48+,49+/m1/s1
InChIKeyDLMJKNOSZYJIKF-JAYAHQQWSA-N
XLogP3.64
TPSA286.11 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.08
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-[2-[2-[2-[2-[4-[[(E,3S,4R)-1-amino-4-methyl-1-oxooct-6-en-3-yl]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,13S,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] butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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,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
4-O-[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] 1-O-hexadecyl butanedioate
CID 138620636
[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] 2-hydroxyacetate
CID 164804442
[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] but-2-enoate
CID 165340224
1-O-[2-[2-[2-[2-[4-[[(E,2R)-1-[(11S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enoxy]carbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,11S,13S,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] butanedioate
CID 90387394
[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
2-[2-[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-oxoethoxy]-2-oxoethoxy]acetic acid
CID 123998836
ethane;[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] acetate
CID 123133941
[2-[(8S,9R,10S,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] acetate
CID 5284539
[2-[(8S,10S,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] acetate
CID 91365153

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[2-[2-[2-[4-[[(E,3S,4R)-1-amino-4-methyl-1-oxooct-6-en-3-yl]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,13S,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] butanedioate?
The IUPAC name of 1-O-[2-[2-[2-[2-[4-[[(E,3S,4R)-1-amino-4-methyl-1-oxooct-6-en-3-yl]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,13S,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] butanedioate (CID 90397085) is 1-O-[2-[2-[2-[2-[4-[[(E,3S,4R)-1-amino-4-methyl-1-oxooct-6-en-3-yl]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,13S,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] butanedioate.
What is the SMILES notation for 1-O-[2-[2-[2-[2-[4-[[(E,3S,4R)-1-amino-4-methyl-1-oxooct-6-en-3-yl]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,13S,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] butanedioate?
The canonical SMILES for 1-O-[2-[2-[2-[2-[4-[[(E,3S,4R)-1-amino-4-methyl-1-oxooct-6-en-3-yl]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,13S,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] butanedioate is C/C=C/C[C@@H](C)[C@H](CC(N)=O)OC(=O)OCOC(=O)CCC(=O)OCCOCCOCCOCCOC(=O)CCC(=O)OCC(=O)[C@@]1(O)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C.
What is the InChIKey of 1-O-[2-[2-[2-[2-[4-[[(E,3S,4R)-1-amino-4-methyl-1-oxooct-6-en-3-yl]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,13S,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] butanedioate?
The InChIKey is DLMJKNOSZYJIKF-JAYAHQQWSA-N. The full InChI is InChI=1S/C49H70FNO19/c1-6-7-8-31(2)37(27-40(51)55)70-45(60)69-30-68-44(59)14-12-42(57)66-24-22-64-20-18-62-17-19-63-21-23-65-41(56)11-13-43(58)67-29-39(54)49(61)32(3)25-36-35-10-9-33-26-34(52)15-16-46(33,4)48(35,50)38(53)28-47(36,49)5/h6-7,15-16,26,31-32,35-38,53,61H,8-14,17-25,27-30H2,1-5H3,(H2,51,55)/b7-6+/t31-,32+,35?,36?,37+,38?,46+,47+,48+,49+/m1/s1.
What are the key properties of 1-O-[2-[2-[2-[2-[4-[[(E,3S,4R)-1-amino-4-methyl-1-oxooct-6-en-3-yl]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,13S,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] butanedioate?
1-O-[2-[2-[2-[2-[4-[[(E,3S,4R)-1-amino-4-methyl-1-oxooct-6-en-3-yl]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,13S,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] butanedioate has a molecular weight of 996.08 g/mol, XLogP of 3.64, 29 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[2-[2-[2-[4-[[(E,3S,4R)-1-amino-4-methyl-1-oxooct-6-en-3-yl]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyethoxy]ethoxy]ethoxy]ethyl] 4-O-[2-[(9R,10S,13S,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] butanedioate is sourced from PubChem (CID 90397085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).