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

C34H42ClN3O7 — CID 59810015

IUPAC[2-[(1S,2R,12R,13S,14S,16R,17R,18S,20S)-12-chloro-20-hydroxy-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)Cc2cn(-c4cncc(O)c4)nc2C=C1C[C@H]3Cl
InChIInChI=1S/C34H42ClN3O7/c1-6-28(42)44-17-27(41)34(45-29(43)7-2)18(3)8-23-30-24(35)9-20-10-25-19(16-38(37-25)21-11-22(39)15-36-14-21)12-32(20,4)31(30)26(40)13-33(23,34)5/h10-11,14-16,18,23-24,26,30-31,39-40H,6-9,12-13,17H2,1-5H3/t18-,23+,24-,26+,30-,31+,32+,33+,34+/m1/s1
InChIKeyYVMYKPKJAKOVEQ-AQOHOEOXSA-N
MW640.18 g/mol
LogP4.80
Rot. Bonds7

About [2-[(1S,2R,12R,13S,14S,16R,17R,18S,20S)-12-chloro-20-hydroxy-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-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,17R,18S,20S)-12-chloro-20-hydroxy-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate (PubChem CID 59810015) has the molecular formula C34H42ClN3O7 and a molecular weight of 640.18 g/mol. Its IUPAC name is [2-[(1S,2R,12R,13S,14S,16R,17R,18S,20S)-12-chloro-20-hydroxy-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-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,17R,18S,20S)-12-chloro-20-hydroxy-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate
PubChem CID59810015
Molecular FormulaC34H42ClN3O7
Molecular Weight640.18 g/mol
Exact Mass639.27
IUPAC Name[2-[(1S,2R,12R,13S,14S,16R,17R,18S,20S)-12-chloro-20-hydroxy-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)Cc2cn(-c4cncc(O)c4)nc2C=C1C[C@H]3Cl
InChIInChI=1S/C34H42ClN3O7/c1-6-28(42)44-17-27(41)34(45-29(43)7-2)18(3)8-23-30-24(35)9-20-10-25-19(16-38(37-25)21-11-22(39)15-36-14-21)12-32(20,4)31(30)26(40)13-33(23,34)5/h10-11,14-16,18,23-24,26,30-31,39-40H,6-9,12-13,17H2,1-5H3/t18-,23+,24-,26+,30-,31+,32+,33+,34+/m1/s1
InChIKeyYVMYKPKJAKOVEQ-AQOHOEOXSA-N
XLogP4.80
TPSA140.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.18
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[(1S,2R,12R,13S,14S,16R,17R,18S,20S)-12-chloro-20-hydroxy-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate 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 [2-[(1S,2R,12R,13S,14S,16R,17R,18S,20S)-12-chloro-20-hydroxy-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-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,17R,18S,20S)-12-chloro-20-hydroxy-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate (CID 59810015) is [2-[(1S,2R,12R,13S,14S,16R,17R,18S,20S)-12-chloro-20-hydroxy-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-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,17R,18S,20S)-12-chloro-20-hydroxy-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-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,17R,18S,20S)-12-chloro-20-hydroxy-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)Cc2cn(-c4cncc(O)c4)nc2C=C1C[C@H]3Cl.
What is the InChIKey of [2-[(1S,2R,12R,13S,14S,16R,17R,18S,20S)-12-chloro-20-hydroxy-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-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 YVMYKPKJAKOVEQ-AQOHOEOXSA-N. The full InChI is InChI=1S/C34H42ClN3O7/c1-6-28(42)44-17-27(41)34(45-29(43)7-2)18(3)8-23-30-24(35)9-20-10-25-19(16-38(37-25)21-11-22(39)15-36-14-21)12-32(20,4)31(30)26(40)13-33(23,34)5/h10-11,14-16,18,23-24,26,30-31,39-40H,6-9,12-13,17H2,1-5H3/t18-,23+,24-,26+,30-,31+,32+,33+,34+/m1/s1.
What are the key properties of [2-[(1S,2R,12R,13S,14S,16R,17R,18S,20S)-12-chloro-20-hydroxy-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-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,17R,18S,20S)-12-chloro-20-hydroxy-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-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 640.18 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2R,12R,13S,14S,16R,17R,18S,20S)-12-chloro-20-hydroxy-6-(5-hydroxy-3-pyridinyl)-2,16,18-trimethyl-17-propanoyloxy-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 59810015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).