(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]propyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide

C52H75FN3O7P — CID 155537502

IUPAC(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]propyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
SMILESCCOP(=O)(OCC)C(Nc1ccc(CC(=O)NCCCNC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)cc1)c1ccc(F)cc1
InChIInChI=1S/C52H75FN3O7P/c1-10-62-64(61,63-11-2)45(35-15-17-36(53)18-16-35)56-37-19-13-34(14-20-37)31-43(59)54-29-12-30-55-46(60)49(6)26-25-48(5)27-28-51(8)38(39(48)33-49)32-40(57)44-50(7)23-22-42(58)47(3,4)41(50)21-24-52(44,51)9/h13-20,32,39,41-42,44-45,56,58H,10-12,21-31,33H2,1-9H3,(H,54,59)(H,55,60)/t39-,41-,42-,44+,45?,48+,49-,50-,51+,52+/m0/s1
InChIKeyUPKUJFJDDAXBTD-YASBERNJSA-N
MW904.16 g/mol
LogP10.71
Rot. Bonds15

About (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]propyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]propyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (PubChem CID 155537502) has the molecular formula C52H75FN3O7P and a molecular weight of 904.16 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]propyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide.

Molecular Properties

Compound Name(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]propyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
PubChem CID155537502
Molecular FormulaC52H75FN3O7P
Molecular Weight904.16 g/mol
Exact Mass903.53
IUPAC Name(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]propyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide
SMILESCCOP(=O)(OCC)C(Nc1ccc(CC(=O)NCCCNC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)cc1)c1ccc(F)cc1
InChIInChI=1S/C52H75FN3O7P/c1-10-62-64(61,63-11-2)45(35-15-17-36(53)18-16-35)56-37-19-13-34(14-20-37)31-43(59)54-29-12-30-55-46(60)49(6)26-25-48(5)27-28-51(8)38(39(48)33-49)32-40(57)44-50(7)23-22-42(58)47(3,4)41(50)21-24-52(44,51)9/h13-20,32,39,41-42,44-45,56,58H,10-12,21-31,33H2,1-9H3,(H,54,59)(H,55,60)/t39-,41-,42-,44+,45?,48+,49-,50-,51+,52+/m0/s1
InChIKeyUPKUJFJDDAXBTD-YASBERNJSA-N
XLogP10.71
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.16
LogP ≤ 510.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]propyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]propyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]propyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide (CID 155537502) is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]propyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide.
What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]propyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The canonical SMILES for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]propyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is CCOP(=O)(OCC)C(Nc1ccc(CC(=O)NCCCNC(=O)[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)cc1)c1ccc(F)cc1.
What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]propyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
The InChIKey is UPKUJFJDDAXBTD-YASBERNJSA-N. The full InChI is InChI=1S/C52H75FN3O7P/c1-10-62-64(61,63-11-2)45(35-15-17-36(53)18-16-35)56-37-19-13-34(14-20-37)31-43(59)54-29-12-30-55-46(60)49(6)26-25-48(5)27-28-51(8)38(39(48)33-49)32-40(57)44-50(7)23-22-42(58)47(3,4)41(50)21-24-52(44,51)9/h13-20,32,39,41-42,44-45,56,58H,10-12,21-31,33H2,1-9H3,(H,54,59)(H,55,60)/t39-,41-,42-,44+,45?,48+,49-,50-,51+,52+/m0/s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]propyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide?
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]propyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide has a molecular weight of 904.16 g/mol, XLogP of 10.71, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]propyl]-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxamide is sourced from PubChem (CID 155537502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).