5-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-4-[(2-carboxyacetyl)amino]-5-oxopentanoic acid

C32H45NO7 — CID 59624146

IUPAC5-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-4-[(2-carboxyacetyl)amino]-5-oxopentanoic acid
SMILESCc1c(C)c2c(c(C)c1OC(=O)C(CCC(=O)O)NC(=O)CC(=O)O)C[C@H]1C2(C)CCC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C32H45NO7/c1-17-18(2)28(40-29(39)21(9-10-25(35)36)33-24(34)16-26(37)38)19(3)20-15-23-31(6)13-8-12-30(4,5)22(31)11-14-32(23,7)27(17)20/h21-23H,8-16H2,1-7H3,(H,33,34)(H,35,36)(H,37,38)/t21?,22?,23-,31+,32?/m1/s1
InChIKeySVDVJOMUMRDODE-YQXFDJIRSA-N
MW555.71 g/mol
LogP5.40
Rot. Bonds8

About 5-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-4-[(2-carboxyacetyl)amino]-5-oxopentanoic acid

5-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-4-[(2-carboxyacetyl)amino]-5-oxopentanoic acid (PubChem CID 59624146) has the molecular formula C32H45NO7 and a molecular weight of 555.71 g/mol. Its IUPAC name is 5-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-4-[(2-carboxyacetyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-4-[(2-carboxyacetyl)amino]-5-oxopentanoic acid
PubChem CID59624146
Molecular FormulaC32H45NO7
Molecular Weight555.71 g/mol
Exact Mass555.32
IUPAC Name5-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-4-[(2-carboxyacetyl)amino]-5-oxopentanoic acid
SMILESCc1c(C)c2c(c(C)c1OC(=O)C(CCC(=O)O)NC(=O)CC(=O)O)C[C@H]1C2(C)CCC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C32H45NO7/c1-17-18(2)28(40-29(39)21(9-10-25(35)36)33-24(34)16-26(37)38)19(3)20-15-23-31(6)13-8-12-30(4,5)22(31)11-14-32(23,7)27(17)20/h21-23H,8-16H2,1-7H3,(H,33,34)(H,35,36)(H,37,38)/t21?,22?,23-,31+,32?/m1/s1
InChIKeySVDVJOMUMRDODE-YQXFDJIRSA-N
XLogP5.40
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.71
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 5-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-4-[(2-carboxyacetyl)amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-4-[(2-carboxyacetyl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-4-[(2-carboxyacetyl)amino]-5-oxopentanoic acid (CID 59624146) is 5-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-4-[(2-carboxyacetyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-4-[(2-carboxyacetyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-4-[(2-carboxyacetyl)amino]-5-oxopentanoic acid is Cc1c(C)c2c(c(C)c1OC(=O)C(CCC(=O)O)NC(=O)CC(=O)O)C[C@H]1C2(C)CCC2C(C)(C)CCC[C@@]21C.
What is the InChIKey of 5-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-4-[(2-carboxyacetyl)amino]-5-oxopentanoic acid?
The InChIKey is SVDVJOMUMRDODE-YQXFDJIRSA-N. The full InChI is InChI=1S/C32H45NO7/c1-17-18(2)28(40-29(39)21(9-10-25(35)36)33-24(34)16-26(37)38)19(3)20-15-23-31(6)13-8-12-30(4,5)22(31)11-14-32(23,7)27(17)20/h21-23H,8-16H2,1-7H3,(H,33,34)(H,35,36)(H,37,38)/t21?,22?,23-,31+,32?/m1/s1.
What are the key properties of 5-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-4-[(2-carboxyacetyl)amino]-5-oxopentanoic acid?
5-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-4-[(2-carboxyacetyl)amino]-5-oxopentanoic acid has a molecular weight of 555.71 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(11aR,11bS)-4,4,6a,7,8,10,11b-heptamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-9-yl]oxy]-4-[(2-carboxyacetyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 59624146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).