CID 71192201

C47H59BN3O9S — CID 71192201

IUPAC—
SMILESCCC1=C[C@H]2CN(C1)CC1=C([B]c3ccc(SCCO)cc31)[C@@](C(=O)OC)(C1C=C3C(=CC1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2
InChIInChI=1S/C47H59BN3O9S/c1-8-28-19-29-23-46(42(54)58-6,38-32(26-50(24-28)25-29)31-20-30(61-18-17-52)11-12-35(31)48-38)34-21-33-36(22-37(34)57-5)49(4)40-45(33)14-16-51-15-10-13-44(9-2,39(45)51)41(60-27(3)53)47(40,56)43(55)59-7/h10-13,19-22,29,34,37,39-41,52,56H,8-9,14-18,23-26H2,1-7H3/t29-,34?,37?,39+,40-,41-,44-,45-,46+,47+/m1/s1
InChIKeyFXIMVMLCIZIVAC-ZUYODGOYSA-N
MW852.88 g/mol
LogP3.30
Rot. Bonds10

About CID 71192201

CID 71192201 (PubChem CID 71192201) has the molecular formula C47H59BN3O9S and a molecular weight of 852.88 g/mol.

Molecular Properties

Compound NameCID 71192201
PubChem CID71192201
Molecular FormulaC47H59BN3O9S
Molecular Weight852.88 g/mol
Exact Mass852.41
IUPAC Name—
SMILESCCC1=C[C@H]2CN(C1)CC1=C([B]c3ccc(SCCO)cc31)[C@@](C(=O)OC)(C1C=C3C(=CC1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2
InChIInChI=1S/C47H59BN3O9S/c1-8-28-19-29-23-46(42(54)58-6,38-32(26-50(24-28)25-29)31-20-30(61-18-17-52)11-12-35(31)48-38)34-21-33-36(22-37(34)57-5)49(4)40-45(33)14-16-51-15-10-13-44(9-2,39(45)51)41(60-27(3)53)47(40,56)43(55)59-7/h10-13,19-22,29,34,37,39-41,52,56H,8-9,14-18,23-26H2,1-7H3/t29-,34?,37?,39+,40-,41-,44-,45-,46+,47+/m1/s1
InChIKeyFXIMVMLCIZIVAC-ZUYODGOYSA-N
XLogP3.30
TPSA138.31 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.88
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 71192201?
The IUPAC name of CID 71192201 (CID 71192201) is not available.
What is the SMILES notation for CID 71192201?
The canonical SMILES for CID 71192201 is CCC1=C[C@H]2CN(C1)CC1=C([B]c3ccc(SCCO)cc31)[C@@](C(=O)OC)(C1C=C3C(=CC1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2.
What is the InChIKey of CID 71192201?
The InChIKey is FXIMVMLCIZIVAC-ZUYODGOYSA-N. The full InChI is InChI=1S/C47H59BN3O9S/c1-8-28-19-29-23-46(42(54)58-6,38-32(26-50(24-28)25-29)31-20-30(61-18-17-52)11-12-35(31)48-38)34-21-33-36(22-37(34)57-5)49(4)40-45(33)14-16-51-15-10-13-44(9-2,39(45)51)41(60-27(3)53)47(40,56)43(55)59-7/h10-13,19-22,29,34,37,39-41,52,56H,8-9,14-18,23-26H2,1-7H3/t29-,34?,37?,39+,40-,41-,44-,45-,46+,47+/m1/s1.
What are the key properties of CID 71192201?
CID 71192201 has a molecular weight of 852.88 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71192201 is sourced from PubChem (CID 71192201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).