[(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

C22H34O7P2 — CID 59624191

IUPAC[(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
SMILESCc1cc(OP(=O)(O)OP(=O)(O)O)cc2c1[C@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1C2
InChIInChI=1S/C22H34O7P2/c1-14-11-16(28-31(26,27)29-30(23,24)25)12-15-13-18-21(4)9-6-8-20(2,3)17(21)7-10-22(18,5)19(14)15/h11-12,17-18H,6-10,13H2,1-5H3,(H,26,27)(H2,23,24,25)/t17-,18+,21-,22+/m0/s1
InChIKeyKAIYCJXUCHUUBS-GKJHBJHPSA-N
MW472.46 g/mol
LogP5.64
Rot. Bonds4

About [(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

[(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 (PubChem CID 59624191) has the molecular formula C22H34O7P2 and a molecular weight of 472.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59624191
Molecular FormulaC22H34O7P2
Molecular Weight472.46 g/mol
Exact Mass472.18
IUPAC Name[(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
SMILESCc1cc(OP(=O)(O)OP(=O)(O)O)cc2c1[C@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1C2
InChIInChI=1S/C22H34O7P2/c1-14-11-16(28-31(26,27)29-30(23,24)25)12-15-13-18-21(4)9-6-8-20(2,3)17(21)7-10-22(18,5)19(14)15/h11-12,17-18H,6-10,13H2,1-5H3,(H,26,27)(H2,23,24,25)/t17-,18+,21-,22+/m0/s1
InChIKeyKAIYCJXUCHUUBS-GKJHBJHPSA-N
XLogP5.64
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene
CID 58482776
CID 59624219
CID 59624219
[(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
[(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-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
[(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,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
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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cc(OP(=O)(O)OP(=O)(O)O)cc2c1[C@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1C2.
What is the InChIKey of [(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?
The InChIKey is KAIYCJXUCHUUBS-GKJHBJHPSA-N. The full InChI is InChI=1S/C22H34O7P2/c1-14-11-16(28-31(26,27)29-30(23,24)25)12-15-13-18-21(4)9-6-8-20(2,3)17(21)7-10-22(18,5)19(14)15/h11-12,17-18H,6-10,13H2,1-5H3,(H,26,27)(H2,23,24,25)/t17-,18+,21-,22+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 472.46 g/mol, XLogP of 5.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59624191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).