benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-(3-aminopropylamino)acetyl]oxy-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-carboxylate

C42H62N2O5 — CID 56930332

IUPACbenzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-(3-aminopropylamino)acetyl]oxy-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-carboxylate
SMILESCC1(C)[C@@H](OC(=O)CNCCCN)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C42H62N2O5/c1-37(2)32-14-17-42(7)35(40(32,5)16-15-33(37)49-34(46)26-44-23-11-22-43)31(45)24-29-30-25-39(4,19-18-38(30,3)20-21-41(29,42)6)36(47)48-27-28-12-9-8-10-13-28/h8-10,12-13,24,30,32-33,35,44H,11,14-23,25-27,43H2,1-7H3/t30-,32-,33-,35+,38+,39-,40-,41+,42+/m0/s1
InChIKeyMCRCQKNPFDIBQS-OUNHHPCWSA-N
MW674.97 g/mol
LogP7.56
Rot. Bonds9

About benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-(3-aminopropylamino)acetyl]oxy-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-carboxylate

benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-(3-aminopropylamino)acetyl]oxy-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-carboxylate (PubChem CID 56930332) has the molecular formula C42H62N2O5 and a molecular weight of 674.97 g/mol. Its IUPAC name is benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-(3-aminopropylamino)acetyl]oxy-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-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-(3-aminopropylamino)acetyl]oxy-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-carboxylate
PubChem CID56930332
Molecular FormulaC42H62N2O5
Molecular Weight674.97 g/mol
Exact Mass674.47
IUPAC Namebenzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-(3-aminopropylamino)acetyl]oxy-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-carboxylate
SMILESCC1(C)[C@@H](OC(=O)CNCCCN)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C42H62N2O5/c1-37(2)32-14-17-42(7)35(40(32,5)16-15-33(37)49-34(46)26-44-23-11-22-43)31(45)24-29-30-25-39(4,19-18-38(30,3)20-21-41(29,42)6)36(47)48-27-28-12-9-8-10-13-28/h8-10,12-13,24,30,32-33,35,44H,11,14-23,25-27,43H2,1-7H3/t30-,32-,33-,35+,38+,39-,40-,41+,42+/m0/s1
InChIKeyMCRCQKNPFDIBQS-OUNHHPCWSA-N
XLogP7.56
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.97
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-(3-aminopropylamino)acetyl]oxy-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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-(3-aminopropylamino)acetyl]oxy-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-carboxylate?
The IUPAC name of benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-(3-aminopropylamino)acetyl]oxy-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-carboxylate (CID 56930332) is benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-(3-aminopropylamino)acetyl]oxy-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-carboxylate.
What is the SMILES notation for benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-(3-aminopropylamino)acetyl]oxy-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-carboxylate?
The canonical SMILES for benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-(3-aminopropylamino)acetyl]oxy-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-carboxylate is CC1(C)[C@@H](OC(=O)CNCCCN)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-(3-aminopropylamino)acetyl]oxy-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-carboxylate?
The InChIKey is MCRCQKNPFDIBQS-OUNHHPCWSA-N. The full InChI is InChI=1S/C42H62N2O5/c1-37(2)32-14-17-42(7)35(40(32,5)16-15-33(37)49-34(46)26-44-23-11-22-43)31(45)24-29-30-25-39(4,19-18-38(30,3)20-21-41(29,42)6)36(47)48-27-28-12-9-8-10-13-28/h8-10,12-13,24,30,32-33,35,44H,11,14-23,25-27,43H2,1-7H3/t30-,32-,33-,35+,38+,39-,40-,41+,42+/m0/s1.
What are the key properties of benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-(3-aminopropylamino)acetyl]oxy-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-carboxylate?
benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-(3-aminopropylamino)acetyl]oxy-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-carboxylate has a molecular weight of 674.97 g/mol, XLogP of 7.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-(3-aminopropylamino)acetyl]oxy-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-carboxylate is sourced from PubChem (CID 56930332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).