(benzylamino) (1R,2R,4S,4aR,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C33H49NO7 — CID 18639144

IUPAC(benzylamino) (1R,2R,4S,4aR,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)[C@@H](C(=O)ONCc2ccccc2)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C33H49NO7/c1-6-33(4,5)32(38)40-27-16-21(3)29(31(37)41-34-19-22-10-8-7-9-11-22)26-14-12-20(2)25(30(26)27)15-13-24-17-23(35)18-28(36)39-24/h7-11,20-21,23-27,29-30,34-35H,6,12-19H2,1-5H3/t20-,21+,23+,24+,25-,26-,27-,29+,30+/m0/s1
InChIKeySFITYOFTMLFOLP-ZYSWKRLWSA-N
MW571.76 g/mol
LogP5.36
Rot. Bonds10

About (benzylamino) (1R,2R,4S,4aR,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

(benzylamino) (1R,2R,4S,4aR,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 18639144) has the molecular formula C33H49NO7 and a molecular weight of 571.76 g/mol. Its IUPAC name is (benzylamino) (1R,2R,4S,4aR,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name(benzylamino) (1R,2R,4S,4aR,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
PubChem CID18639144
Molecular FormulaC33H49NO7
Molecular Weight571.76 g/mol
Exact Mass571.35
IUPAC Name(benzylamino) (1R,2R,4S,4aR,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)[C@@H](C(=O)ONCc2ccccc2)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C33H49NO7/c1-6-33(4,5)32(38)40-27-16-21(3)29(31(37)41-34-19-22-10-8-7-9-11-22)26-14-12-20(2)25(30(26)27)15-13-24-17-23(35)18-28(36)39-24/h7-11,20-21,23-27,29-30,34-35H,6,12-19H2,1-5H3/t20-,21+,23+,24+,25-,26-,27-,29+,30+/m0/s1
InChIKeySFITYOFTMLFOLP-ZYSWKRLWSA-N
XLogP5.36
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.76
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (benzylamino) (1R,2R,4S,4aR,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (benzylamino) (1R,2R,4S,4aR,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The IUPAC name of (benzylamino) (1R,2R,4S,4aR,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 18639144) is (benzylamino) (1R,2R,4S,4aR,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.
What is the SMILES notation for (benzylamino) (1R,2R,4S,4aR,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The canonical SMILES for (benzylamino) (1R,2R,4S,4aR,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)[C@@H](C(=O)ONCc2ccccc2)[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.
What is the InChIKey of (benzylamino) (1R,2R,4S,4aR,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The InChIKey is SFITYOFTMLFOLP-ZYSWKRLWSA-N. The full InChI is InChI=1S/C33H49NO7/c1-6-33(4,5)32(38)40-27-16-21(3)29(31(37)41-34-19-22-10-8-7-9-11-22)26-14-12-20(2)25(30(26)27)15-13-24-17-23(35)18-28(36)39-24/h7-11,20-21,23-27,29-30,34-35H,6,12-19H2,1-5H3/t20-,21+,23+,24+,25-,26-,27-,29+,30+/m0/s1.
What are the key properties of (benzylamino) (1R,2R,4S,4aR,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
(benzylamino) (1R,2R,4S,4aR,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 571.76 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (benzylamino) (1R,2R,4S,4aR,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 18639144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).