[2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-enoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate

C37H46ClN3O7 — CID 89139768

IUPAC[2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-enoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate
SMILESC=CCOc1cncc(-n2cc3c(n2)C=C2C[C@@H](Cl)[C@@H]4[C@H]([C@@H](O)C[C@@]5(C)[C@H]4C[C@@H](C)C5(OC(=O)CC)C(=O)COC(=O)CC)[C@@]2(C)C3)c1
InChIInChI=1S/C37H46ClN3O7/c1-7-10-46-25-14-24(17-39-18-25)41-19-22-15-35(5)23(13-28(22)40-41)12-27(38)33-26-11-21(4)37(48-32(45)9-3,30(43)20-47-31(44)8-2)36(26,6)16-29(42)34(33)35/h7,13-14,17-19,21,26-27,29,33-34,42H,1,8-12,15-16,20H2,2-6H3/t21-,26+,27-,29+,33-,34+,35+,36+,37?/m1/s1
InChIKeyZSZWENJYJUQQPT-LFKGMYGGSA-N
MW680.24 g/mol
LogP5.66
Rot. Bonds10

About [2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-enoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate

[2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-enoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate (PubChem CID 89139768) has the molecular formula C37H46ClN3O7 and a molecular weight of 680.24 g/mol. Its IUPAC name is [2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-enoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-enoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate
PubChem CID89139768
Molecular FormulaC37H46ClN3O7
Molecular Weight680.24 g/mol
Exact Mass679.30
IUPAC Name[2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-enoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate
SMILESC=CCOc1cncc(-n2cc3c(n2)C=C2C[C@@H](Cl)[C@@H]4[C@H]([C@@H](O)C[C@@]5(C)[C@H]4C[C@@H](C)C5(OC(=O)CC)C(=O)COC(=O)CC)[C@@]2(C)C3)c1
InChIInChI=1S/C37H46ClN3O7/c1-7-10-46-25-14-24(17-39-18-25)41-19-22-15-35(5)23(13-28(22)40-41)12-27(38)33-26-11-21(4)37(48-32(45)9-3,30(43)20-47-31(44)8-2)36(26,6)16-29(42)34(33)35/h7,13-14,17-19,21,26-27,29,33-34,42H,1,8-12,15-16,20H2,2-6H3/t21-,26+,27-,29+,33-,34+,35+,36+,37?/m1/s1
InChIKeyZSZWENJYJUQQPT-LFKGMYGGSA-N
XLogP5.66
TPSA129.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.24
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-enoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-enoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate?
The IUPAC name of [2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-enoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate (CID 89139768) is [2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-enoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-enoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-enoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate is C=CCOc1cncc(-n2cc3c(n2)C=C2C[C@@H](Cl)[C@@H]4[C@H]([C@@H](O)C[C@@]5(C)[C@H]4C[C@@H](C)C5(OC(=O)CC)C(=O)COC(=O)CC)[C@@]2(C)C3)c1.
What is the InChIKey of [2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-enoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate?
The InChIKey is ZSZWENJYJUQQPT-LFKGMYGGSA-N. The full InChI is InChI=1S/C37H46ClN3O7/c1-7-10-46-25-14-24(17-39-18-25)41-19-22-15-35(5)23(13-28(22)40-41)12-27(38)33-26-11-21(4)37(48-32(45)9-3,30(43)20-47-31(44)8-2)36(26,6)16-29(42)34(33)35/h7,13-14,17-19,21,26-27,29,33-34,42H,1,8-12,15-16,20H2,2-6H3/t21-,26+,27-,29+,33-,34+,35+,36+,37?/m1/s1.
What are the key properties of [2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-enoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate?
[2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-enoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate has a molecular weight of 680.24 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6-(5-prop-2-enoxy-3-pyridinyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate is sourced from PubChem (CID 89139768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).