[(4aR,6aR,11aS,11bR)-4a-amino-4,4,6a,7,11b-pentamethyl-2,3,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-9-yl] 2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetate

C32H51N5O4 — CID 143597195

IUPAC[(4aR,6aR,11aS,11bR)-4a-amino-4,4,6a,7,11b-pentamethyl-2,3,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-9-yl] 2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetate
SMILESCc1cc(OC(=O)CNC(=O)CNC(=O)C(N)CCCCN)cc2c1[C@]1(C)CC[C@@]3(N)C(C)(C)CCC[C@]3(C)[C@H]1C2
InChIInChI=1S/C32H51N5O4/c1-20-15-22(41-26(39)19-36-25(38)18-37-28(40)23(34)9-6-7-14-33)16-21-17-24-30(4,27(20)21)12-13-32(35)29(2,3)10-8-11-31(24,32)5/h15-16,23-24H,6-14,17-19,33-35H2,1-5H3,(H,36,38)(H,37,40)/t23?,24-,30+,31+,32+/m0/s1
InChIKeyMNNNYDSGBZAHTC-AYBFYLPXSA-N
MW569.79 g/mol
LogP2.73
Rot. Bonds10

About [(4aR,6aR,11aS,11bR)-4a-amino-4,4,6a,7,11b-pentamethyl-2,3,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-9-yl] 2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetate

[(4aR,6aR,11aS,11bR)-4a-amino-4,4,6a,7,11b-pentamethyl-2,3,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-9-yl] 2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetate (PubChem CID 143597195) has the molecular formula C32H51N5O4 and a molecular weight of 569.79 g/mol. Its IUPAC name is [(4aR,6aR,11aS,11bR)-4a-amino-4,4,6a,7,11b-pentamethyl-2,3,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-9-yl] 2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetate.

Molecular Properties

Compound Name[(4aR,6aR,11aS,11bR)-4a-amino-4,4,6a,7,11b-pentamethyl-2,3,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-9-yl] 2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetate
PubChem CID143597195
Molecular FormulaC32H51N5O4
Molecular Weight569.79 g/mol
Exact Mass569.39
IUPAC Name[(4aR,6aR,11aS,11bR)-4a-amino-4,4,6a,7,11b-pentamethyl-2,3,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-9-yl] 2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetate
SMILESCc1cc(OC(=O)CNC(=O)CNC(=O)C(N)CCCCN)cc2c1[C@]1(C)CC[C@@]3(N)C(C)(C)CCC[C@]3(C)[C@H]1C2
InChIInChI=1S/C32H51N5O4/c1-20-15-22(41-26(39)19-36-25(38)18-37-28(40)23(34)9-6-7-14-33)16-21-17-24-30(4,27(20)21)12-13-32(35)29(2,3)10-8-11-31(24,32)5/h15-16,23-24H,6-14,17-19,33-35H2,1-5H3,(H,36,38)(H,37,40)/t23?,24-,30+,31+,32+/m0/s1
InChIKeyMNNNYDSGBZAHTC-AYBFYLPXSA-N
XLogP2.73
TPSA162.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.79
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4aR,6aR,11aS,11bR)-4a-amino-4,4,6a,7,11b-pentamethyl-2,3,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-9-yl] 2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6aR,11aS,11bR)-4a-amino-4,4,6a,7,11b-pentamethyl-2,3,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-9-yl] 2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetate?
The IUPAC name of [(4aR,6aR,11aS,11bR)-4a-amino-4,4,6a,7,11b-pentamethyl-2,3,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-9-yl] 2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetate (CID 143597195) is [(4aR,6aR,11aS,11bR)-4a-amino-4,4,6a,7,11b-pentamethyl-2,3,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-9-yl] 2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetate.
What is the SMILES notation for [(4aR,6aR,11aS,11bR)-4a-amino-4,4,6a,7,11b-pentamethyl-2,3,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-9-yl] 2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetate?
The canonical SMILES for [(4aR,6aR,11aS,11bR)-4a-amino-4,4,6a,7,11b-pentamethyl-2,3,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-9-yl] 2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetate is Cc1cc(OC(=O)CNC(=O)CNC(=O)C(N)CCCCN)cc2c1[C@]1(C)CC[C@@]3(N)C(C)(C)CCC[C@]3(C)[C@H]1C2.
What is the InChIKey of [(4aR,6aR,11aS,11bR)-4a-amino-4,4,6a,7,11b-pentamethyl-2,3,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-9-yl] 2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetate?
The InChIKey is MNNNYDSGBZAHTC-AYBFYLPXSA-N. The full InChI is InChI=1S/C32H51N5O4/c1-20-15-22(41-26(39)19-36-25(38)18-37-28(40)23(34)9-6-7-14-33)16-21-17-24-30(4,27(20)21)12-13-32(35)29(2,3)10-8-11-31(24,32)5/h15-16,23-24H,6-14,17-19,33-35H2,1-5H3,(H,36,38)(H,37,40)/t23?,24-,30+,31+,32+/m0/s1.
What are the key properties of [(4aR,6aR,11aS,11bR)-4a-amino-4,4,6a,7,11b-pentamethyl-2,3,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-9-yl] 2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetate?
[(4aR,6aR,11aS,11bR)-4a-amino-4,4,6a,7,11b-pentamethyl-2,3,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-9-yl] 2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetate has a molecular weight of 569.79 g/mol, XLogP of 2.73, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6aR,11aS,11bR)-4a-amino-4,4,6a,7,11b-pentamethyl-2,3,5,6,11,11a-hexahydro-1H-benzo[a]fluoren-9-yl] 2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetate is sourced from PubChem (CID 143597195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).