[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone

C32H43NO4S — CID 6725296

IUPAC[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN6CCOCC6)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)s1
InChIInChI=1S/C32H43NO4S/c1-21-4-5-24(38-21)27(35)23-19-30-12-13-32(23)25(28(30,2)9-6-22(34)18-30)7-10-29(3)26(32)8-11-31(29,36)20-33-14-16-37-17-15-33/h4-5,12-13,19,22,25-26,34,36H,6-11,14-18,20H2,1-3H3/t22?,25-,26-,28-,29+,30+,31-,32-/m1/s1
InChIKeyUNZPVWKCAFZDMD-XDVIUURPSA-N
MW537.77 g/mol
LogP5.16
Rot. Bonds4

About [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone

[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone (PubChem CID 6725296) has the molecular formula C32H43NO4S and a molecular weight of 537.77 g/mol. Its IUPAC name is [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone
PubChem CID6725296
Molecular FormulaC32H43NO4S
Molecular Weight537.77 g/mol
Exact Mass537.29
IUPAC Name[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN6CCOCC6)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)s1
InChIInChI=1S/C32H43NO4S/c1-21-4-5-24(38-21)27(35)23-19-30-12-13-32(23)25(28(30,2)9-6-22(34)18-30)7-10-29(3)26(32)8-11-31(29,36)20-33-14-16-37-17-15-33/h4-5,12-13,19,22,25-26,34,36H,6-11,14-18,20H2,1-3H3/t22?,25-,26-,28-,29+,30+,31-,32-/m1/s1
InChIKeyUNZPVWKCAFZDMD-XDVIUURPSA-N
XLogP5.16
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.77
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone (CID 6725296) is [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN6CCOCC6)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)s1.
What is the InChIKey of [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is UNZPVWKCAFZDMD-XDVIUURPSA-N. The full InChI is InChI=1S/C32H43NO4S/c1-21-4-5-24(38-21)27(35)23-19-30-12-13-32(23)25(28(30,2)9-6-22(34)18-30)7-10-29(3)26(32)8-11-31(29,36)20-33-14-16-37-17-15-33/h4-5,12-13,19,22,25-26,34,36H,6-11,14-18,20H2,1-3H3/t22?,25-,26-,28-,29+,30+,31-,32-/m1/s1.
What are the key properties of [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone?
[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 537.77 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 6725296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).