[(2R,4R,6R,7R,9R,14R)-4-[(E)-3-chloroprop-2-enyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate

C30H45ClN2O5 — CID 59804824

IUPAC[(2R,4R,6R,7R,9R,14R)-4-[(E)-3-chloroprop-2-enyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
SMILESCOC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](OC(=O)NC(=O)[C@H]1CN2CC[C@H]1C2)C[C@@](C)(C/C=C/Cl)C(=O)[C@@H]3C
InChIInChI=1S/C30H45ClN2O5/c1-18-7-11-30-12-8-22(37-5)24(30)29(18,4)23(15-28(3,10-6-13-31)25(34)19(30)2)38-27(36)32-26(35)21-17-33-14-9-20(21)16-33/h6,13,18-24H,7-12,14-17H2,1-5H3,(H,32,35,36)/b13-6+/t18-,19+,20+,21+,22?,23-,24?,28-,29+,30?/m1/s1
InChIKeyASEHKDVZOIGCPN-STDMRFPGSA-N
MW549.15 g/mol
LogP5.16
Rot. Bonds5

About [(2R,4R,6R,7R,9R,14R)-4-[(E)-3-chloroprop-2-enyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate

[(2R,4R,6R,7R,9R,14R)-4-[(E)-3-chloroprop-2-enyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate (PubChem CID 59804824) has the molecular formula C30H45ClN2O5 and a molecular weight of 549.15 g/mol. Its IUPAC name is [(2R,4R,6R,7R,9R,14R)-4-[(E)-3-chloroprop-2-enyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate.

Molecular Properties

Compound Name[(2R,4R,6R,7R,9R,14R)-4-[(E)-3-chloroprop-2-enyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
PubChem CID59804824
Molecular FormulaC30H45ClN2O5
Molecular Weight549.15 g/mol
Exact Mass548.30
IUPAC Name[(2R,4R,6R,7R,9R,14R)-4-[(E)-3-chloroprop-2-enyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate
SMILESCOC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](OC(=O)NC(=O)[C@H]1CN2CC[C@H]1C2)C[C@@](C)(C/C=C/Cl)C(=O)[C@@H]3C
InChIInChI=1S/C30H45ClN2O5/c1-18-7-11-30-12-8-22(37-5)24(30)29(18,4)23(15-28(3,10-6-13-31)25(34)19(30)2)38-27(36)32-26(35)21-17-33-14-9-20(21)16-33/h6,13,18-24H,7-12,14-17H2,1-5H3,(H,32,35,36)/b13-6+/t18-,19+,20+,21+,22?,23-,24?,28-,29+,30?/m1/s1
InChIKeyASEHKDVZOIGCPN-STDMRFPGSA-N
XLogP5.16
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.15
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,4R,6R,7R,9R,14R)-4-[(E)-3-chloroprop-2-enyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,6R,7R,9R,14R)-4-[(E)-3-chloroprop-2-enyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
The IUPAC name of [(2R,4R,6R,7R,9R,14R)-4-[(E)-3-chloroprop-2-enyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate (CID 59804824) is [(2R,4R,6R,7R,9R,14R)-4-[(E)-3-chloroprop-2-enyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate.
What is the SMILES notation for [(2R,4R,6R,7R,9R,14R)-4-[(E)-3-chloroprop-2-enyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
The canonical SMILES for [(2R,4R,6R,7R,9R,14R)-4-[(E)-3-chloroprop-2-enyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate is COC1CCC23CC[C@@H](C)[C@](C)(C12)[C@H](OC(=O)NC(=O)[C@H]1CN2CC[C@H]1C2)C[C@@](C)(C/C=C/Cl)C(=O)[C@@H]3C.
What is the InChIKey of [(2R,4R,6R,7R,9R,14R)-4-[(E)-3-chloroprop-2-enyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
The InChIKey is ASEHKDVZOIGCPN-STDMRFPGSA-N. The full InChI is InChI=1S/C30H45ClN2O5/c1-18-7-11-30-12-8-22(37-5)24(30)29(18,4)23(15-28(3,10-6-13-31)25(34)19(30)2)38-27(36)32-26(35)21-17-33-14-9-20(21)16-33/h6,13,18-24H,7-12,14-17H2,1-5H3,(H,32,35,36)/b13-6+/t18-,19+,20+,21+,22?,23-,24?,28-,29+,30?/m1/s1.
What are the key properties of [(2R,4R,6R,7R,9R,14R)-4-[(E)-3-chloroprop-2-enyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate?
[(2R,4R,6R,7R,9R,14R)-4-[(E)-3-chloroprop-2-enyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate has a molecular weight of 549.15 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,6R,7R,9R,14R)-4-[(E)-3-chloroprop-2-enyl]-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4R)-1-azabicyclo[2.2.1]heptane-3-carbonyl]carbamate is sourced from PubChem (CID 59804824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).