[(4E,6Z,8S,9S,10E,12S,13R,14S)-19-amino-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] acetate

C30H41N3O9 — CID 71230512

IUPAC[(4E,6Z,8S,9S,10E,12S,13R,14S)-19-amino-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] acetate
SMILESCO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N)=C(CC(C)C[C@H](OC)[C@H](OC(C)=O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIInChI=1S/C30H41N3O9/c1-15-11-20-25(31)22(35)14-21(26(20)36)33-29(37)16(2)9-8-10-23(39-6)27(42-30(32)38)17(3)13-18(4)28(41-19(5)34)24(12-15)40-7/h8-10,13-15,18,23-24,27-28H,11-12,31H2,1-7H3,(H2,32,38)(H,33,37)/b10-8-,16-9+,17-13+/t15?,18-,23-,24-,27-,28+/m0/s1
InChIKeyDMFWBIZFBGUCNG-RVTPTPNFSA-N
MW587.67 g/mol
LogP2.29
Rot. Bonds4

About [(4E,6Z,8S,9S,10E,12S,13R,14S)-19-amino-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] acetate

[(4E,6Z,8S,9S,10E,12S,13R,14S)-19-amino-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] acetate (PubChem CID 71230512) has the molecular formula C30H41N3O9 and a molecular weight of 587.67 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13R,14S)-19-amino-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] acetate.

Molecular Properties

Compound Name[(4E,6Z,8S,9S,10E,12S,13R,14S)-19-amino-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] acetate
PubChem CID71230512
Molecular FormulaC30H41N3O9
Molecular Weight587.67 g/mol
Exact Mass587.28
IUPAC Name[(4E,6Z,8S,9S,10E,12S,13R,14S)-19-amino-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] acetate
SMILESCO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N)=C(CC(C)C[C@H](OC)[C@H](OC(C)=O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIInChI=1S/C30H41N3O9/c1-15-11-20-25(31)22(35)14-21(26(20)36)33-29(37)16(2)9-8-10-23(39-6)27(42-30(32)38)17(3)13-18(4)28(41-19(5)34)24(12-15)40-7/h8-10,13-15,18,23-24,27-28H,11-12,31H2,1-7H3,(H2,32,38)(H,33,37)/b10-8-,16-9+,17-13+/t15?,18-,23-,24-,27-,28+/m0/s1
InChIKeyDMFWBIZFBGUCNG-RVTPTPNFSA-N
XLogP2.29
TPSA186.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.67
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4E,6Z,8S,9S,10E,12S,13R,14S)-19-amino-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S)-19-amino-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] acetate?
The IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S)-19-amino-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] acetate (CID 71230512) is [(4E,6Z,8S,9S,10E,12S,13R,14S)-19-amino-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] acetate.
What is the SMILES notation for [(4E,6Z,8S,9S,10E,12S,13R,14S)-19-amino-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] acetate?
The canonical SMILES for [(4E,6Z,8S,9S,10E,12S,13R,14S)-19-amino-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] acetate is CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N)=C(CC(C)C[C@H](OC)[C@H](OC(C)=O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O.
What is the InChIKey of [(4E,6Z,8S,9S,10E,12S,13R,14S)-19-amino-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] acetate?
The InChIKey is DMFWBIZFBGUCNG-RVTPTPNFSA-N. The full InChI is InChI=1S/C30H41N3O9/c1-15-11-20-25(31)22(35)14-21(26(20)36)33-29(37)16(2)9-8-10-23(39-6)27(42-30(32)38)17(3)13-18(4)28(41-19(5)34)24(12-15)40-7/h8-10,13-15,18,23-24,27-28H,11-12,31H2,1-7H3,(H2,32,38)(H,33,37)/b10-8-,16-9+,17-13+/t15?,18-,23-,24-,27-,28+/m0/s1.
What are the key properties of [(4E,6Z,8S,9S,10E,12S,13R,14S)-19-amino-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] acetate?
[(4E,6Z,8S,9S,10E,12S,13R,14S)-19-amino-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] acetate has a molecular weight of 587.67 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,6Z,8S,9S,10E,12S,13R,14S)-19-amino-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] acetate is sourced from PubChem (CID 71230512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).