(5R,18S)-18-hydroxy-1,15,19,19-tetramethyl-N-(2-methylpyrazol-3-yl)-7-oxo-8-propan-2-ylpentacyclo[12.8.0.02,10.05,9.015,20]docos-8-ene-5-carboxamide

C34H51N3O3 — CID 143826973

IUPAC(5R,18S)-18-hydroxy-1,15,19,19-tetramethyl-N-(2-methylpyrazol-3-yl)-7-oxo-8-propan-2-ylpentacyclo[12.8.0.02,10.05,9.015,20]docos-8-ene-5-carboxamide
SMILESCC(C)C1=C2C3CCCC4C(C)(CCC5C4(C)CC[C@H](O)C5(C)C)C3CC[C@@]2(C(=O)Nc2ccnn2C)CC1=O
InChIInChI=1S/C34H51N3O3/c1-20(2)28-23(38)19-34(30(40)36-27-14-18-35-37(27)7)17-11-22-21(29(28)34)9-8-10-25-32(22,5)15-12-24-31(3,4)26(39)13-16-33(24,25)6/h14,18,20-22,24-26,39H,8-13,15-17,19H2,1-7H3,(H,36,40)/t21?,22?,24?,25?,26-,32?,33?,34+/m0/s1
InChIKeyVDWDSDPNFNZBSP-HIDWOBKYSA-N
MW549.80 g/mol
LogP6.70
Rot. Bonds3

About (5R,18S)-18-hydroxy-1,15,19,19-tetramethyl-N-(2-methylpyrazol-3-yl)-7-oxo-8-propan-2-ylpentacyclo[12.8.0.02,10.05,9.015,20]docos-8-ene-5-carboxamide

(5R,18S)-18-hydroxy-1,15,19,19-tetramethyl-N-(2-methylpyrazol-3-yl)-7-oxo-8-propan-2-ylpentacyclo[12.8.0.02,10.05,9.015,20]docos-8-ene-5-carboxamide (PubChem CID 143826973) has the molecular formula C34H51N3O3 and a molecular weight of 549.80 g/mol. Its IUPAC name is (5R,18S)-18-hydroxy-1,15,19,19-tetramethyl-N-(2-methylpyrazol-3-yl)-7-oxo-8-propan-2-ylpentacyclo[12.8.0.02,10.05,9.015,20]docos-8-ene-5-carboxamide.

Molecular Properties

Compound Name(5R,18S)-18-hydroxy-1,15,19,19-tetramethyl-N-(2-methylpyrazol-3-yl)-7-oxo-8-propan-2-ylpentacyclo[12.8.0.02,10.05,9.015,20]docos-8-ene-5-carboxamide
PubChem CID143826973
Molecular FormulaC34H51N3O3
Molecular Weight549.80 g/mol
Exact Mass549.39
IUPAC Name(5R,18S)-18-hydroxy-1,15,19,19-tetramethyl-N-(2-methylpyrazol-3-yl)-7-oxo-8-propan-2-ylpentacyclo[12.8.0.02,10.05,9.015,20]docos-8-ene-5-carboxamide
SMILESCC(C)C1=C2C3CCCC4C(C)(CCC5C4(C)CC[C@H](O)C5(C)C)C3CC[C@@]2(C(=O)Nc2ccnn2C)CC1=O
InChIInChI=1S/C34H51N3O3/c1-20(2)28-23(38)19-34(30(40)36-27-14-18-35-37(27)7)17-11-22-21(29(28)34)9-8-10-25-32(22,5)15-12-24-31(3,4)26(39)13-16-33(24,25)6/h14,18,20-22,24-26,39H,8-13,15-17,19H2,1-7H3,(H,36,40)/t21?,22?,24?,25?,26-,32?,33?,34+/m0/s1
InChIKeyVDWDSDPNFNZBSP-HIDWOBKYSA-N
XLogP6.70
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.80
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R,18S)-18-hydroxy-1,15,19,19-tetramethyl-N-(2-methylpyrazol-3-yl)-7-oxo-8-propan-2-ylpentacyclo[12.8.0.02,10.05,9.015,20]docos-8-ene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,18S)-18-hydroxy-1,15,19,19-tetramethyl-N-(2-methylpyrazol-3-yl)-7-oxo-8-propan-2-ylpentacyclo[12.8.0.02,10.05,9.015,20]docos-8-ene-5-carboxamide?
The IUPAC name of (5R,18S)-18-hydroxy-1,15,19,19-tetramethyl-N-(2-methylpyrazol-3-yl)-7-oxo-8-propan-2-ylpentacyclo[12.8.0.02,10.05,9.015,20]docos-8-ene-5-carboxamide (CID 143826973) is (5R,18S)-18-hydroxy-1,15,19,19-tetramethyl-N-(2-methylpyrazol-3-yl)-7-oxo-8-propan-2-ylpentacyclo[12.8.0.02,10.05,9.015,20]docos-8-ene-5-carboxamide.
What is the SMILES notation for (5R,18S)-18-hydroxy-1,15,19,19-tetramethyl-N-(2-methylpyrazol-3-yl)-7-oxo-8-propan-2-ylpentacyclo[12.8.0.02,10.05,9.015,20]docos-8-ene-5-carboxamide?
The canonical SMILES for (5R,18S)-18-hydroxy-1,15,19,19-tetramethyl-N-(2-methylpyrazol-3-yl)-7-oxo-8-propan-2-ylpentacyclo[12.8.0.02,10.05,9.015,20]docos-8-ene-5-carboxamide is CC(C)C1=C2C3CCCC4C(C)(CCC5C4(C)CC[C@H](O)C5(C)C)C3CC[C@@]2(C(=O)Nc2ccnn2C)CC1=O.
What is the InChIKey of (5R,18S)-18-hydroxy-1,15,19,19-tetramethyl-N-(2-methylpyrazol-3-yl)-7-oxo-8-propan-2-ylpentacyclo[12.8.0.02,10.05,9.015,20]docos-8-ene-5-carboxamide?
The InChIKey is VDWDSDPNFNZBSP-HIDWOBKYSA-N. The full InChI is InChI=1S/C34H51N3O3/c1-20(2)28-23(38)19-34(30(40)36-27-14-18-35-37(27)7)17-11-22-21(29(28)34)9-8-10-25-32(22,5)15-12-24-31(3,4)26(39)13-16-33(24,25)6/h14,18,20-22,24-26,39H,8-13,15-17,19H2,1-7H3,(H,36,40)/t21?,22?,24?,25?,26-,32?,33?,34+/m0/s1.
What are the key properties of (5R,18S)-18-hydroxy-1,15,19,19-tetramethyl-N-(2-methylpyrazol-3-yl)-7-oxo-8-propan-2-ylpentacyclo[12.8.0.02,10.05,9.015,20]docos-8-ene-5-carboxamide?
(5R,18S)-18-hydroxy-1,15,19,19-tetramethyl-N-(2-methylpyrazol-3-yl)-7-oxo-8-propan-2-ylpentacyclo[12.8.0.02,10.05,9.015,20]docos-8-ene-5-carboxamide has a molecular weight of 549.80 g/mol, XLogP of 6.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,18S)-18-hydroxy-1,15,19,19-tetramethyl-N-(2-methylpyrazol-3-yl)-7-oxo-8-propan-2-ylpentacyclo[12.8.0.02,10.05,9.015,20]docos-8-ene-5-carboxamide is sourced from PubChem (CID 143826973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).