[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate

C33H56N2O7Si — CID 71655059

IUPAC[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate
SMILESC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]2[C@@H](OC(=O)NCCCCCCC(=O)NO)C1
InChIInChI=1S/C33H56N2O7Si/c1-22-18-24-14-13-23(2)27(16-15-25-20-26(21-30(37)40-25)42-43(6,7)33(3,4)5)31(24)28(19-22)41-32(38)34-17-11-9-8-10-12-29(36)35-39/h13-14,18,22-23,25-28,31,39H,8-12,15-17,19-21H2,1-7H3,(H,34,38)(H,35,36)/t22-,23-,25+,26+,27-,28-,31-/m0/s1
InChIKeyGEYMFTUKZLBUPW-YFRHZCBQSA-N
MW620.90 g/mol
LogP6.82
Rot. Bonds13

About [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate

[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate (PubChem CID 71655059) has the molecular formula C33H56N2O7Si and a molecular weight of 620.90 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate.

Molecular Properties

Compound Name[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate
PubChem CID71655059
Molecular FormulaC33H56N2O7Si
Molecular Weight620.90 g/mol
Exact Mass620.39
IUPAC Name[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate
SMILESC[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]2[C@@H](OC(=O)NCCCCCCC(=O)NO)C1
InChIInChI=1S/C33H56N2O7Si/c1-22-18-24-14-13-23(2)27(16-15-25-20-26(21-30(37)40-25)42-43(6,7)33(3,4)5)31(24)28(19-22)41-32(38)34-17-11-9-8-10-12-29(36)35-39/h13-14,18,22-23,25-28,31,39H,8-12,15-17,19-21H2,1-7H3,(H,34,38)(H,35,36)/t22-,23-,25+,26+,27-,28-,31-/m0/s1
InChIKeyGEYMFTUKZLBUPW-YFRHZCBQSA-N
XLogP6.82
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.90
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate?
The IUPAC name of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate (CID 71655059) is [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate.
What is the SMILES notation for [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate?
The canonical SMILES for [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate is C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]2[C@@H](OC(=O)NCCCCCCC(=O)NO)C1.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate?
The InChIKey is GEYMFTUKZLBUPW-YFRHZCBQSA-N. The full InChI is InChI=1S/C33H56N2O7Si/c1-22-18-24-14-13-23(2)27(16-15-25-20-26(21-30(37)40-25)42-43(6,7)33(3,4)5)31(24)28(19-22)41-32(38)34-17-11-9-8-10-12-29(36)35-39/h13-14,18,22-23,25-28,31,39H,8-12,15-17,19-21H2,1-7H3,(H,34,38)(H,35,36)/t22-,23-,25+,26+,27-,28-,31-/m0/s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate?
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate has a molecular weight of 620.90 g/mol, XLogP of 6.82, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] N-[7-(hydroxyamino)-7-oxoheptyl]carbamate is sourced from PubChem (CID 71655059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).