[(1R,3S,9S,10R)-15-hydroxy-20-[(2S)-2-hydroxyhexyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone

C32H40N2O3 — CID 90384499

IUPAC[(1R,3S,9S,10R)-15-hydroxy-20-[(2S)-2-hydroxyhexyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
SMILESCCCC[C@H](O)CN1CC[C@@]23c4cc(O)ccc4C[C@@H]1[C@]21CCC2C3[C@@H](CN2C(=O)c2ccccc2)C1
InChIInChI=1S/C32H40N2O3/c1-2-3-9-25(36)20-33-15-14-32-26-17-24(35)11-10-22(26)16-28(33)31(32)13-12-27-29(32)23(18-31)19-34(27)30(37)21-7-5-4-6-8-21/h4-8,10-11,17,23,25,27-29,35-36H,2-3,9,12-16,18-20H2,1H3/t23-,25+,27?,28-,29?,31-,32+/m1/s1
InChIKeyLPGZVSWZXSJCLP-GNDYKOAESA-N
MW500.68 g/mol
LogP4.75
Rot. Bonds6

About [(1R,3S,9S,10R)-15-hydroxy-20-[(2S)-2-hydroxyhexyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone

[(1R,3S,9S,10R)-15-hydroxy-20-[(2S)-2-hydroxyhexyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone (PubChem CID 90384499) has the molecular formula C32H40N2O3 and a molecular weight of 500.68 g/mol. Its IUPAC name is [(1R,3S,9S,10R)-15-hydroxy-20-[(2S)-2-hydroxyhexyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,3S,9S,10R)-15-hydroxy-20-[(2S)-2-hydroxyhexyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
PubChem CID90384499
Molecular FormulaC32H40N2O3
Molecular Weight500.68 g/mol
Exact Mass500.30
IUPAC Name[(1R,3S,9S,10R)-15-hydroxy-20-[(2S)-2-hydroxyhexyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone
SMILESCCCC[C@H](O)CN1CC[C@@]23c4cc(O)ccc4C[C@@H]1[C@]21CCC2C3[C@@H](CN2C(=O)c2ccccc2)C1
InChIInChI=1S/C32H40N2O3/c1-2-3-9-25(36)20-33-15-14-32-26-17-24(35)11-10-22(26)16-28(33)31(32)13-12-27-29(32)23(18-31)19-34(27)30(37)21-7-5-4-6-8-21/h4-8,10-11,17,23,25,27-29,35-36H,2-3,9,12-16,18-20H2,1H3/t23-,25+,27?,28-,29?,31-,32+/m1/s1
InChIKeyLPGZVSWZXSJCLP-GNDYKOAESA-N
XLogP4.75
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1R,3S,9S,10R)-15-hydroxy-20-[(2S)-2-hydroxyhexyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,9S,10R)-15-hydroxy-20-[(2S)-2-hydroxyhexyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
The IUPAC name of [(1R,3S,9S,10R)-15-hydroxy-20-[(2S)-2-hydroxyhexyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone (CID 90384499) is [(1R,3S,9S,10R)-15-hydroxy-20-[(2S)-2-hydroxyhexyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone.
What is the SMILES notation for [(1R,3S,9S,10R)-15-hydroxy-20-[(2S)-2-hydroxyhexyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
The canonical SMILES for [(1R,3S,9S,10R)-15-hydroxy-20-[(2S)-2-hydroxyhexyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone is CCCC[C@H](O)CN1CC[C@@]23c4cc(O)ccc4C[C@@H]1[C@]21CCC2C3[C@@H](CN2C(=O)c2ccccc2)C1.
What is the InChIKey of [(1R,3S,9S,10R)-15-hydroxy-20-[(2S)-2-hydroxyhexyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
The InChIKey is LPGZVSWZXSJCLP-GNDYKOAESA-N. The full InChI is InChI=1S/C32H40N2O3/c1-2-3-9-25(36)20-33-15-14-32-26-17-24(35)11-10-22(26)16-28(33)31(32)13-12-27-29(32)23(18-31)19-34(27)30(37)21-7-5-4-6-8-21/h4-8,10-11,17,23,25,27-29,35-36H,2-3,9,12-16,18-20H2,1H3/t23-,25+,27?,28-,29?,31-,32+/m1/s1.
What are the key properties of [(1R,3S,9S,10R)-15-hydroxy-20-[(2S)-2-hydroxyhexyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone?
[(1R,3S,9S,10R)-15-hydroxy-20-[(2S)-2-hydroxyhexyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone has a molecular weight of 500.68 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,9S,10R)-15-hydroxy-20-[(2S)-2-hydroxyhexyl]-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-phenylmethanone is sourced from PubChem (CID 90384499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).