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

C35H47NO5 — CID 6725111

IUPAC[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN6CCC[C@H]6CO)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)cc1
InChIInChI=1S/C35H47NO5/c1-31-13-10-25(38)19-33(31)16-17-35(27(20-33)30(39)23-6-8-26(41-3)9-7-23)28(31)11-14-32(2)29(35)12-15-34(32,40)22-36-18-4-5-24(36)21-37/h6-9,16-17,20,24-25,28-29,37-38,40H,4-5,10-15,18-19,21-22H2,1-3H3/t24-,25?,28+,29+,31+,32-,33-,34+,35+/m0/s1
InChIKeyUMWGDHDQMDEVBL-RLMTZXEDSA-N
MW561.76 g/mol
LogP4.93
Rot. Bonds6

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

[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone (PubChem CID 6725111) has the molecular formula C35H47NO5 and a molecular weight of 561.76 g/mol. Its IUPAC name is [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone
PubChem CID6725111
Molecular FormulaC35H47NO5
Molecular Weight561.76 g/mol
Exact Mass561.35
IUPAC Name[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN6CCC[C@H]6CO)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)cc1
InChIInChI=1S/C35H47NO5/c1-31-13-10-25(38)19-33(31)16-17-35(27(20-33)30(39)23-6-8-26(41-3)9-7-23)28(31)11-14-32(2)29(35)12-15-34(32,40)22-36-18-4-5-24(36)21-37/h6-9,16-17,20,24-25,28-29,37-38,40H,4-5,10-15,18-19,21-22H2,1-3H3/t24-,25?,28+,29+,31+,32-,33-,34+,35+/m0/s1
InChIKeyUMWGDHDQMDEVBL-RLMTZXEDSA-N
XLogP4.93
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.76
LogP ≤ 54.93
H-Bond Donors ≤ 53
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-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)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-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone (CID 6725111) is [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN6CCC[C@H]6CO)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)cc1.
What is the InChIKey of [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone?
The InChIKey is UMWGDHDQMDEVBL-RLMTZXEDSA-N. The full InChI is InChI=1S/C35H47NO5/c1-31-13-10-25(38)19-33(31)16-17-35(27(20-33)30(39)23-6-8-26(41-3)9-7-23)28(31)11-14-32(2)29(35)12-15-34(32,40)22-36-18-4-5-24(36)21-37/h6-9,16-17,20,24-25,28-29,37-38,40H,4-5,10-15,18-19,21-22H2,1-3H3/t24-,25?,28+,29+,31+,32-,33-,34+,35+/m0/s1.
What are the key properties of [(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone?
[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone has a molecular weight of 561.76 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 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-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 6725111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).