7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propyl]heptanamide;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[5-(3-acetyl-2-oxochromen-7-yl)oxy-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate

C72H108N4O23 — CID 163819283

IUPAC7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propyl]heptanamide;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[5-(3-acetyl-2-oxochromen-7-yl)oxy-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(=O)c1cc2ccc(OCC(=O)CCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)cc2oc1=O.CNCCCOCCOCCOCCCNC(=O)CCCCCCNC(=O)CO[C@H]1CC[C@@]2(C)C(CCC3C2C[C@@H](O)[C@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C1
InChIInChI=1S/C43H73N3O10.C29H35NO13/c1-41-15-13-33(27-32(41)11-12-35-36(41)28-37(47)42(2)34(14-16-43(35,42)51)31-26-40(50)56-29-31)55-30-39(49)46-18-7-5-4-6-10-38(48)45-19-9-21-53-23-25-54-24-22-52-20-8-17-44-3;1-20(31)24-17-21-4-5-23(18-25(21)42-29(24)36)41-19-22(32)3-2-9-37-11-13-39-15-16-40-14-12-38-10-8-28(35)43-30-26(33)6-7-27(30)34/h26,32-37,44,47,51H,4-25,27-30H2,1-3H3,(H,45,48)(H,46,49);4-5,17-18H,2-3,6-16,19H2,1H3/t32?,33-,34+,35?,36?,37+,41-,42-,43-;/m0./s1
InChIKeyNUAJAEKOMYSWNX-SJNHFFELSA-N
MW1397.66 g/mol
LogP5.62
Rot. Bonds46

About 7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propyl]heptanamide;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[5-(3-acetyl-2-oxochromen-7-yl)oxy-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate

7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propyl]heptanamide;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[5-(3-acetyl-2-oxochromen-7-yl)oxy-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 163819283) has the molecular formula C72H108N4O23 and a molecular weight of 1397.66 g/mol. Its IUPAC name is 7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propyl]heptanamide;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[5-(3-acetyl-2-oxochromen-7-yl)oxy-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propyl]heptanamide;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[5-(3-acetyl-2-oxochromen-7-yl)oxy-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID163819283
Molecular FormulaC72H108N4O23
Molecular Weight1397.66 g/mol
Exact Mass1396.74
IUPAC Name7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propyl]heptanamide;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[5-(3-acetyl-2-oxochromen-7-yl)oxy-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(=O)c1cc2ccc(OCC(=O)CCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)cc2oc1=O.CNCCCOCCOCCOCCCNC(=O)CCCCCCNC(=O)CO[C@H]1CC[C@@]2(C)C(CCC3C2C[C@@H](O)[C@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C1
InChIInChI=1S/C43H73N3O10.C29H35NO13/c1-41-15-13-33(27-32(41)11-12-35-36(41)28-37(47)42(2)34(14-16-43(35,42)51)31-26-40(50)56-29-31)55-30-39(49)46-18-7-5-4-6-10-38(48)45-19-9-21-53-23-25-54-24-22-52-20-8-17-44-3;1-20(31)24-17-21-4-5-23(18-25(21)42-29(24)36)41-19-22(32)3-2-9-37-11-13-39-15-16-40-14-12-38-10-8-28(35)43-30-26(33)6-7-27(30)34/h26,32-37,44,47,51H,4-25,27-30H2,1-3H3,(H,45,48)(H,46,49);4-5,17-18H,2-3,6-16,19H2,1H3/t32?,33-,34+,35?,36?,37+,41-,42-,43-;/m0./s1
InChIKeyNUAJAEKOMYSWNX-SJNHFFELSA-N
XLogP5.62
TPSA348.09 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds46
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001397.66
LogP ≤ 55.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propyl]heptanamide;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[5-(3-acetyl-2-oxochromen-7-yl)oxy-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propyl]heptanamide;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[5-(3-acetyl-2-oxochromen-7-yl)oxy-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of 7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propyl]heptanamide;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[5-(3-acetyl-2-oxochromen-7-yl)oxy-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 163819283) is 7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propyl]heptanamide;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[5-(3-acetyl-2-oxochromen-7-yl)oxy-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for 7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propyl]heptanamide;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[5-(3-acetyl-2-oxochromen-7-yl)oxy-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for 7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propyl]heptanamide;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[5-(3-acetyl-2-oxochromen-7-yl)oxy-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate is CC(=O)c1cc2ccc(OCC(=O)CCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)cc2oc1=O.CNCCCOCCOCCOCCCNC(=O)CCCCCCNC(=O)CO[C@H]1CC[C@@]2(C)C(CCC3C2C[C@@H](O)[C@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C1.
What is the InChIKey of 7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propyl]heptanamide;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[5-(3-acetyl-2-oxochromen-7-yl)oxy-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is NUAJAEKOMYSWNX-SJNHFFELSA-N. The full InChI is InChI=1S/C43H73N3O10.C29H35NO13/c1-41-15-13-33(27-32(41)11-12-35-36(41)28-37(47)42(2)34(14-16-43(35,42)51)31-26-40(50)56-29-31)55-30-39(49)46-18-7-5-4-6-10-38(48)45-19-9-21-53-23-25-54-24-22-52-20-8-17-44-3;1-20(31)24-17-21-4-5-23(18-25(21)42-29(24)36)41-19-22(32)3-2-9-37-11-13-39-15-16-40-14-12-38-10-8-28(35)43-30-26(33)6-7-27(30)34/h26,32-37,44,47,51H,4-25,27-30H2,1-3H3,(H,45,48)(H,46,49);4-5,17-18H,2-3,6-16,19H2,1H3/t32?,33-,34+,35?,36?,37+,41-,42-,43-;/m0./s1.
What are the key properties of 7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propyl]heptanamide;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[5-(3-acetyl-2-oxochromen-7-yl)oxy-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate?
7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propyl]heptanamide;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[5-(3-acetyl-2-oxochromen-7-yl)oxy-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1397.66 g/mol, XLogP of 5.62, 46 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[[(3S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-N-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propyl]heptanamide;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[5-(3-acetyl-2-oxochromen-7-yl)oxy-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 163819283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).