[acetyl(propanoyl)amino] 3-[2-[2-[2-[2-[(4a,6b,9,12a-tetramethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C43H66N2O11 — CID 143678885

IUPAC[acetyl(propanoyl)amino] 3-[2-[2-[2-[2-[(4a,6b,9,12a-tetramethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCC(=O)N(OC(=O)CCOCCOCCOCCOCCNC(=O)C1CCC2(C)CCC3C(=CC(=O)C4C3(C)CCC3C(C)C(=O)CCC34C)C2C1)C(C)=O
InChIInChI=1S/C43H66N2O11/c1-7-37(49)45(29(3)46)56-38(50)12-18-52-20-22-54-24-25-55-23-21-53-19-17-44-40(51)30-8-13-41(4)14-9-33-31(34(41)26-30)27-36(48)39-42(5)16-11-35(47)28(2)32(42)10-15-43(33,39)6/h27-28,30,32-34,39H,7-26H2,1-6H3,(H,44,51)
InChIKeyPCMFJCYPESDLLW-UHFFFAOYSA-N
MW787.00 g/mol
LogP5.18
Rot. Bonds17

About [acetyl(propanoyl)amino] 3-[2-[2-[2-[2-[(4a,6b,9,12a-tetramethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

[acetyl(propanoyl)amino] 3-[2-[2-[2-[2-[(4a,6b,9,12a-tetramethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 143678885) has the molecular formula C43H66N2O11 and a molecular weight of 787.00 g/mol. Its IUPAC name is [acetyl(propanoyl)amino] 3-[2-[2-[2-[2-[(4a,6b,9,12a-tetramethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name[acetyl(propanoyl)amino] 3-[2-[2-[2-[2-[(4a,6b,9,12a-tetramethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID143678885
Molecular FormulaC43H66N2O11
Molecular Weight787.00 g/mol
Exact Mass786.47
IUPAC Name[acetyl(propanoyl)amino] 3-[2-[2-[2-[2-[(4a,6b,9,12a-tetramethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCC(=O)N(OC(=O)CCOCCOCCOCCOCCNC(=O)C1CCC2(C)CCC3C(=CC(=O)C4C3(C)CCC3C(C)C(=O)CCC34C)C2C1)C(C)=O
InChIInChI=1S/C43H66N2O11/c1-7-37(49)45(29(3)46)56-38(50)12-18-52-20-22-54-24-25-55-23-21-53-19-17-44-40(51)30-8-13-41(4)14-9-33-31(34(41)26-30)27-36(48)39-42(5)16-11-35(47)28(2)32(42)10-15-43(33,39)6/h27-28,30,32-34,39H,7-26H2,1-6H3,(H,44,51)
InChIKeyPCMFJCYPESDLLW-UHFFFAOYSA-N
XLogP5.18
TPSA163.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.00
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [acetyl(propanoyl)amino] 3-[2-[2-[2-[2-[(4a,6b,9,12a-tetramethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [acetyl(propanoyl)amino] 3-[2-[2-[2-[2-[(4a,6b,9,12a-tetramethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of [acetyl(propanoyl)amino] 3-[2-[2-[2-[2-[(4a,6b,9,12a-tetramethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 143678885) is [acetyl(propanoyl)amino] 3-[2-[2-[2-[2-[(4a,6b,9,12a-tetramethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for [acetyl(propanoyl)amino] 3-[2-[2-[2-[2-[(4a,6b,9,12a-tetramethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for [acetyl(propanoyl)amino] 3-[2-[2-[2-[2-[(4a,6b,9,12a-tetramethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCC(=O)N(OC(=O)CCOCCOCCOCCOCCNC(=O)C1CCC2(C)CCC3C(=CC(=O)C4C3(C)CCC3C(C)C(=O)CCC34C)C2C1)C(C)=O.
What is the InChIKey of [acetyl(propanoyl)amino] 3-[2-[2-[2-[2-[(4a,6b,9,12a-tetramethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is PCMFJCYPESDLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66N2O11/c1-7-37(49)45(29(3)46)56-38(50)12-18-52-20-22-54-24-25-55-23-21-53-19-17-44-40(51)30-8-13-41(4)14-9-33-31(34(41)26-30)27-36(48)39-42(5)16-11-35(47)28(2)32(42)10-15-43(33,39)6/h27-28,30,32-34,39H,7-26H2,1-6H3,(H,44,51).
What are the key properties of [acetyl(propanoyl)amino] 3-[2-[2-[2-[2-[(4a,6b,9,12a-tetramethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
[acetyl(propanoyl)amino] 3-[2-[2-[2-[2-[(4a,6b,9,12a-tetramethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 787.00 g/mol, XLogP of 5.18, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyl(propanoyl)amino] 3-[2-[2-[2-[2-[(4a,6b,9,12a-tetramethyl-10,13-dioxo-2,3,4,5,6,6a,6a,7,8,8a,9,11,12,14b-tetradecahydro-1H-picene-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 143678885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).