(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butyl]-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

C53H77FN3O7P — CID 155526282

IUPAC(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butyl]-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)NCCCCNC(=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/C53H77FN3O7P/c1-10-63-65(62,64-11-2)46(36-16-18-37(54)19-17-36)57-38-20-14-35(15-21-38)32-44(60)55-30-12-13-31-56-47(61)50(6)27-26-49(5)28-29-52(8)39(40(49)34-50)33-41(58)45-51(7)24-23-43(59)48(3,4)42(51)22-25-53(45,52)9/h14-21,33,40,42-43,45-46,57,59H,10-13,22-32,34H2,1-9H3,(H,55,60)(H,56,61)/t40-,42-,43-,45+,46?,49+,50-,51-,52+,53+/m0/s1
InChIKeyPIMMFCJQMWQFKS-JOFOOQNWSA-N
MW918.18 g/mol
LogP11.10
Rot. Bonds16

About (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butyl]-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-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butyl]-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 155526282) has the molecular formula C53H77FN3O7P and a molecular weight of 918.18 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butyl]-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-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butyl]-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 CID155526282
Molecular FormulaC53H77FN3O7P
Molecular Weight918.18 g/mol
Exact Mass917.55
IUPAC Name(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butyl]-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)NCCCCNC(=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/C53H77FN3O7P/c1-10-63-65(62,64-11-2)46(36-16-18-37(54)19-17-36)57-38-20-14-35(15-21-38)32-44(60)55-30-12-13-31-56-47(61)50(6)27-26-49(5)28-29-52(8)39(40(49)34-50)33-41(58)45-51(7)24-23-43(59)48(3,4)42(51)22-25-53(45,52)9/h14-21,33,40,42-43,45-46,57,59H,10-13,22-32,34H2,1-9H3,(H,55,60)(H,56,61)/t40-,42-,43-,45+,46?,49+,50-,51-,52+,53+/m0/s1
InChIKeyPIMMFCJQMWQFKS-JOFOOQNWSA-N
XLogP11.10
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.18
LogP ≤ 511.10
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-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butyl]-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-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butyl]-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-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butyl]-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 155526282) is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-N-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butyl]-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-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butyl]-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-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butyl]-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)NCCCCNC(=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-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butyl]-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 PIMMFCJQMWQFKS-JOFOOQNWSA-N. The full InChI is InChI=1S/C53H77FN3O7P/c1-10-63-65(62,64-11-2)46(36-16-18-37(54)19-17-36)57-38-20-14-35(15-21-38)32-44(60)55-30-12-13-31-56-47(61)50(6)27-26-49(5)28-29-52(8)39(40(49)34-50)33-41(58)45-51(7)24-23-43(59)48(3,4)42(51)22-25-53(45,52)9/h14-21,33,40,42-43,45-46,57,59H,10-13,22-32,34H2,1-9H3,(H,55,60)(H,56,61)/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-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butyl]-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-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butyl]-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 918.18 g/mol, XLogP of 11.10, 16 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-[4-[[2-[4-[[diethoxyphosphoryl-(4-fluorophenyl)methyl]amino]phenyl]acetyl]amino]butyl]-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 155526282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).