(13R,17R,18S)-18-(4-hydroxy-3-methoxyphenyl)-22-methoxy-13-[(4S)-4-methylnonyl]-19-oxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2(11),3,5,7,9,14,20-octaene-9,17-diol

C39H46O6 — CID 163088596

IUPAC(13R,17R,18S)-18-(4-hydroxy-3-methoxyphenyl)-22-methoxy-13-[(4S)-4-methylnonyl]-19-oxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2(11),3,5,7,9,14,20-octaene-9,17-diol
SMILESCCCCC[C@H](C)CCC[C@@H]1Cc2cc(O)c3ccccc3c2-c2c(OC)cc3c(c21)C[C@@H](O)[C@H](c1ccc(O)c(OC)c1)O3
InChIInChI=1S/C39H46O6/c1-5-6-7-11-23(2)12-10-13-24-18-26-19-31(41)27-14-8-9-15-28(27)37(26)38-35(44-4)22-33-29(36(24)38)21-32(42)39(45-33)25-16-17-30(40)34(20-25)43-3/h8-9,14-17,19-20,22-24,32,39-42H,5-7,10-13,18,21H2,1-4H3/t23-,24+,32+,39-/m0/s1
InChIKeyNGULTDWDJOGBEV-UJKIXIJQSA-N
MW610.79 g/mol
LogP9.00
Rot. Bonds11

About (13R,17R,18S)-18-(4-hydroxy-3-methoxyphenyl)-22-methoxy-13-[(4S)-4-methylnonyl]-19-oxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2(11),3,5,7,9,14,20-octaene-9,17-diol

(13R,17R,18S)-18-(4-hydroxy-3-methoxyphenyl)-22-methoxy-13-[(4S)-4-methylnonyl]-19-oxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2(11),3,5,7,9,14,20-octaene-9,17-diol (PubChem CID 163088596) has the molecular formula C39H46O6 and a molecular weight of 610.79 g/mol. Its IUPAC name is (13R,17R,18S)-18-(4-hydroxy-3-methoxyphenyl)-22-methoxy-13-[(4S)-4-methylnonyl]-19-oxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2(11),3,5,7,9,14,20-octaene-9,17-diol.

Molecular Properties

Compound Name(13R,17R,18S)-18-(4-hydroxy-3-methoxyphenyl)-22-methoxy-13-[(4S)-4-methylnonyl]-19-oxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2(11),3,5,7,9,14,20-octaene-9,17-diol
PubChem CID163088596
Molecular FormulaC39H46O6
Molecular Weight610.79 g/mol
Exact Mass610.33
IUPAC Name(13R,17R,18S)-18-(4-hydroxy-3-methoxyphenyl)-22-methoxy-13-[(4S)-4-methylnonyl]-19-oxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2(11),3,5,7,9,14,20-octaene-9,17-diol
SMILESCCCCC[C@H](C)CCC[C@@H]1Cc2cc(O)c3ccccc3c2-c2c(OC)cc3c(c21)C[C@@H](O)[C@H](c1ccc(O)c(OC)c1)O3
InChIInChI=1S/C39H46O6/c1-5-6-7-11-23(2)12-10-13-24-18-26-19-31(41)27-14-8-9-15-28(27)37(26)38-35(44-4)22-33-29(36(24)38)21-32(42)39(45-33)25-16-17-30(40)34(20-25)43-3/h8-9,14-17,19-20,22-24,32,39-42H,5-7,10-13,18,21H2,1-4H3/t23-,24+,32+,39-/m0/s1
InChIKeyNGULTDWDJOGBEV-UJKIXIJQSA-N
XLogP9.00
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.79
LogP ≤ 59.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (13R,17R,18S)-18-(4-hydroxy-3-methoxyphenyl)-22-methoxy-13-[(4S)-4-methylnonyl]-19-oxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2(11),3,5,7,9,14,20-octaene-9,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R,17R,18S)-18-(4-hydroxy-3-methoxyphenyl)-22-methoxy-13-[(4S)-4-methylnonyl]-19-oxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2(11),3,5,7,9,14,20-octaene-9,17-diol?
The IUPAC name of (13R,17R,18S)-18-(4-hydroxy-3-methoxyphenyl)-22-methoxy-13-[(4S)-4-methylnonyl]-19-oxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2(11),3,5,7,9,14,20-octaene-9,17-diol (CID 163088596) is (13R,17R,18S)-18-(4-hydroxy-3-methoxyphenyl)-22-methoxy-13-[(4S)-4-methylnonyl]-19-oxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2(11),3,5,7,9,14,20-octaene-9,17-diol.
What is the SMILES notation for (13R,17R,18S)-18-(4-hydroxy-3-methoxyphenyl)-22-methoxy-13-[(4S)-4-methylnonyl]-19-oxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2(11),3,5,7,9,14,20-octaene-9,17-diol?
The canonical SMILES for (13R,17R,18S)-18-(4-hydroxy-3-methoxyphenyl)-22-methoxy-13-[(4S)-4-methylnonyl]-19-oxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2(11),3,5,7,9,14,20-octaene-9,17-diol is CCCCC[C@H](C)CCC[C@@H]1Cc2cc(O)c3ccccc3c2-c2c(OC)cc3c(c21)C[C@@H](O)[C@H](c1ccc(O)c(OC)c1)O3.
What is the InChIKey of (13R,17R,18S)-18-(4-hydroxy-3-methoxyphenyl)-22-methoxy-13-[(4S)-4-methylnonyl]-19-oxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2(11),3,5,7,9,14,20-octaene-9,17-diol?
The InChIKey is NGULTDWDJOGBEV-UJKIXIJQSA-N. The full InChI is InChI=1S/C39H46O6/c1-5-6-7-11-23(2)12-10-13-24-18-26-19-31(41)27-14-8-9-15-28(27)37(26)38-35(44-4)22-33-29(36(24)38)21-32(42)39(45-33)25-16-17-30(40)34(20-25)43-3/h8-9,14-17,19-20,22-24,32,39-42H,5-7,10-13,18,21H2,1-4H3/t23-,24+,32+,39-/m0/s1.
What are the key properties of (13R,17R,18S)-18-(4-hydroxy-3-methoxyphenyl)-22-methoxy-13-[(4S)-4-methylnonyl]-19-oxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2(11),3,5,7,9,14,20-octaene-9,17-diol?
(13R,17R,18S)-18-(4-hydroxy-3-methoxyphenyl)-22-methoxy-13-[(4S)-4-methylnonyl]-19-oxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2(11),3,5,7,9,14,20-octaene-9,17-diol has a molecular weight of 610.79 g/mol, XLogP of 9.00, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,17R,18S)-18-(4-hydroxy-3-methoxyphenyl)-22-methoxy-13-[(4S)-4-methylnonyl]-19-oxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(22),2(11),3,5,7,9,14,20-octaene-9,17-diol is sourced from PubChem (CID 163088596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).