(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-methoxyphenyl)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

C53H78N3O8P — CID 155516560

IUPAC(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-methoxyphenyl)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(OC)cc1
InChIInChI=1S/C53H78N3O8P/c1-11-63-65(61,64-12-2)46(36-16-20-38(62-10)21-17-36)56-37-18-14-35(15-19-37)32-44(59)54-30-13-31-55-47(60)50(6)27-26-49(5)28-29-52(8)39(40(49)34-50)33-41(57)45-51(7)24-23-43(58)48(3,4)42(51)22-25-53(45,52)9/h14-21,33,40,42-43,45-46,56,58H,11-13,22-32,34H2,1-10H3,(H,54,59)(H,55,60)/t40-,42-,43-,45+,46?,49+,50-,51-,52+,53+/m0/s1
InChIKeyXWRRXQGXUVDZLD-JOFOOQNWSA-N
MW916.19 g/mol
LogP10.58
Rot. Bonds16

About (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-methoxyphenyl)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-methoxyphenyl)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 155516560) has the molecular formula C53H78N3O8P and a molecular weight of 916.19 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-methoxyphenyl)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-methoxyphenyl)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 CID155516560
Molecular FormulaC53H78N3O8P
Molecular Weight916.19 g/mol
Exact Mass915.55
IUPAC Name(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-methoxyphenyl)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(OC)cc1
InChIInChI=1S/C53H78N3O8P/c1-11-63-65(61,64-12-2)46(36-16-20-38(62-10)21-17-36)56-37-18-14-35(15-19-37)32-44(59)54-30-13-31-55-47(60)50(6)27-26-49(5)28-29-52(8)39(40(49)34-50)33-41(57)45-51(7)24-23-43(58)48(3,4)42(51)22-25-53(45,52)9/h14-21,33,40,42-43,45-46,56,58H,11-13,22-32,34H2,1-10H3,(H,54,59)(H,55,60)/t40-,42-,43-,45+,46?,49+,50-,51-,52+,53+/m0/s1
InChIKeyXWRRXQGXUVDZLD-JOFOOQNWSA-N
XLogP10.58
TPSA152.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.19
LogP ≤ 510.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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 155516560) is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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(OC)cc1.
What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-methoxyphenyl)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 XWRRXQGXUVDZLD-JOFOOQNWSA-N. The full InChI is InChI=1S/C53H78N3O8P/c1-11-63-65(61,64-12-2)46(36-16-20-38(62-10)21-17-36)56-37-18-14-35(15-19-37)32-44(59)54-30-13-31-55-47(60)50(6)27-26-49(5)28-29-52(8)39(40(49)34-50)33-41(57)45-51(7)24-23-43(58)48(3,4)42(51)22-25-53(45,52)9/h14-21,33,40,42-43,45-46,56,58H,11-13,22-32,34H2,1-10H3,(H,54,59)(H,55,60)/t40-,42-,43-,45+,46?,49+,50-,51-,52+,53+/m0/s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[3-[[2-[4-[[diethoxyphosphoryl-(4-methoxyphenyl)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-methoxyphenyl)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 916.19 g/mol, XLogP of 10.58, 16 rotatable bonds, 4 hydrogen bond donors, and 9 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-methoxyphenyl)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 155516560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).