CID 59624219

C25H37NO6P — CID 59624219

IUPAC—
SMILESCc1cc(OC(=O)C(N)[CH]OP(=O)(O)O)cc2c1C1(C)CCC3C(C)(C)CCC[C@]3(C)[C@H]1C2
InChIInChI=1S/C25H37NO6P/c1-15-11-17(32-22(27)18(26)14-31-33(28,29)30)12-16-13-20-24(4)9-6-8-23(2,3)19(24)7-10-25(20,5)21(15)16/h11-12,14,18-20H,6-10,13,26H2,1-5H3,(H2,28,29,30)/t18?,19?,20-,24+,25?/m1/s1
InChIKeyUBMDCPPPUPFHCY-ATZUBJETSA-N
MW478.55 g/mol
LogP4.56
Rot. Bonds5

About CID 59624219

CID 59624219 (PubChem CID 59624219) has the molecular formula C25H37NO6P and a molecular weight of 478.55 g/mol.

Molecular Properties

Compound NameCID 59624219
PubChem CID59624219
Molecular FormulaC25H37NO6P
Molecular Weight478.55 g/mol
Exact Mass478.24
IUPAC Name—
SMILESCc1cc(OC(=O)C(N)[CH]OP(=O)(O)O)cc2c1C1(C)CCC3C(C)(C)CCC[C@]3(C)[C@H]1C2
InChIInChI=1S/C25H37NO6P/c1-15-11-17(32-22(27)18(26)14-31-33(28,29)30)12-16-13-20-24(4)9-6-8-23(2,3)19(24)7-10-25(20,5)21(15)16/h11-12,14,18-20H,6-10,13,26H2,1-5H3,(H2,28,29,30)/t18?,19?,20-,24+,25?/m1/s1
InChIKeyUBMDCPPPUPFHCY-ATZUBJETSA-N
XLogP4.56
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-aminobutanoate
CID 89007052
4-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-amino-4-oxobutanoic acid
CID 59624205
4-[[(6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-3-amino-4-oxobutanoic acid
CID 58482760
[(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
[(4aS,6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] phosphono hydrogen phosphate
CID 59624191
[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 3-methoxypropanoate
CID 59624202
(6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene
CID 58482776
[(6aR,11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 24954012
[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-methylphosphanylsulfanylacetate
CID 143597194
(4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl) 2-(2-hydroxyethylsulfanyl)acetate
CID 143597213
5-[[(11aR,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-2-[(2-carboxyacetyl)amino]-5-oxopentanoic acid
CID 59624231
[(4aS,6aR,11aS,11bS)-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl] 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylsulfanyl]acetate
CID 59624277

Frequently Asked Questions

What is the IUPAC name of CID 59624219?
The IUPAC name of CID 59624219 (CID 59624219) is not available.
What is the SMILES notation for CID 59624219?
The canonical SMILES for CID 59624219 is Cc1cc(OC(=O)C(N)[CH]OP(=O)(O)O)cc2c1C1(C)CCC3C(C)(C)CCC[C@]3(C)[C@H]1C2.
What is the InChIKey of CID 59624219?
The InChIKey is UBMDCPPPUPFHCY-ATZUBJETSA-N. The full InChI is InChI=1S/C25H37NO6P/c1-15-11-17(32-22(27)18(26)14-31-33(28,29)30)12-16-13-20-24(4)9-6-8-23(2,3)19(24)7-10-25(20,5)21(15)16/h11-12,14,18-20H,6-10,13,26H2,1-5H3,(H2,28,29,30)/t18?,19?,20-,24+,25?/m1/s1.
What are the key properties of CID 59624219?
CID 59624219 has a molecular weight of 478.55 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59624219 is sourced from PubChem (CID 59624219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).