[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2,5-diamino-5-oxopentanoate

C27H40N2O3 — CID 59624154

IUPAC[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2,5-diamino-5-oxopentanoate
SMILESCc1cc(OC(=O)C(N)CCC(N)=O)cc2c1C1(C)CCC3C(C)(C)CCC[C@]3(C)[C@H]1C2
InChIInChI=1S/C27H40N2O3/c1-16-13-18(32-24(31)19(28)7-8-22(29)30)14-17-15-21-26(4)11-6-10-25(2,3)20(26)9-12-27(21,5)23(16)17/h13-14,19-21H,6-12,15,28H2,1-5H3,(H2,29,30)/t19?,20?,21-,26+,27?/m1/s1
InChIKeyFBEFFIQDXCKAKS-RGNZYHDPSA-N
MW440.63 g/mol
LogP4.55
Rot. Bonds5

About [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2,5-diamino-5-oxopentanoate

[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2,5-diamino-5-oxopentanoate (PubChem CID 59624154) has the molecular formula C27H40N2O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2,5-diamino-5-oxopentanoate.

Molecular Properties

Compound Name[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2,5-diamino-5-oxopentanoate
PubChem CID59624154
Molecular FormulaC27H40N2O3
Molecular Weight440.63 g/mol
Exact Mass440.30
IUPAC Name[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2,5-diamino-5-oxopentanoate
SMILESCc1cc(OC(=O)C(N)CCC(N)=O)cc2c1C1(C)CCC3C(C)(C)CCC[C@]3(C)[C@H]1C2
InChIInChI=1S/C27H40N2O3/c1-16-13-18(32-24(31)19(28)7-8-22(29)30)14-17-15-21-26(4)11-6-10-25(2,3)20(26)9-12-27(21,5)23(16)17/h13-14,19-21H,6-12,15,28H2,1-5H3,(H2,29,30)/t19?,20?,21-,26+,27?/m1/s1
InChIKeyFBEFFIQDXCKAKS-RGNZYHDPSA-N
XLogP4.55
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2,5-diamino-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2,5-diamino-5-oxopentanoate?
The IUPAC name of [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2,5-diamino-5-oxopentanoate (CID 59624154) is [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2,5-diamino-5-oxopentanoate.
What is the SMILES notation for [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2,5-diamino-5-oxopentanoate?
The canonical SMILES for [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2,5-diamino-5-oxopentanoate is Cc1cc(OC(=O)C(N)CCC(N)=O)cc2c1C1(C)CCC3C(C)(C)CCC[C@]3(C)[C@H]1C2.
What is the InChIKey of [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2,5-diamino-5-oxopentanoate?
The InChIKey is FBEFFIQDXCKAKS-RGNZYHDPSA-N. The full InChI is InChI=1S/C27H40N2O3/c1-16-13-18(32-24(31)19(28)7-8-22(29)30)14-17-15-21-26(4)11-6-10-25(2,3)20(26)9-12-27(21,5)23(16)17/h13-14,19-21H,6-12,15,28H2,1-5H3,(H2,29,30)/t19?,20?,21-,26+,27?/m1/s1.
What are the key properties of [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2,5-diamino-5-oxopentanoate?
[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2,5-diamino-5-oxopentanoate has a molecular weight of 440.63 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2,5-diamino-5-oxopentanoate is sourced from PubChem (CID 59624154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).