(3S,7R,10S,13S,16S,17R,18S)-3,13-diethyl-17,18-dihydroxy-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone

C25H35N5O8 — CID 11800428

IUPAC(3S,7R,10S,13S,16S,17R,18S)-3,13-diethyl-17,18-dihydroxy-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
SMILESCC[C@@H]1NC(=O)[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)[C@H](CC)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C25H35N5O8/c1-3-14-22(35)29-17(12-31)23(36)28-16(13-8-6-5-7-9-13)10-19(33)26-15(4-2)25(38)30-11-18(32)21(34)20(30)24(37)27-14/h5-9,14-18,20-21,31-32,34H,3-4,10-12H2,1-2H3,(H,26,33)(H,27,37)(H,28,36)(H,29,35)/t14-,15-,16+,17-,18-,20-,21-/m0/s1
InChIKeyJCSRRKJOTUNDKE-GVNFVFRUSA-N
MW533.58 g/mol
LogP-2.55
Rot. Bonds4

About (3S,7R,10S,13S,16S,17R,18S)-3,13-diethyl-17,18-dihydroxy-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone

(3S,7R,10S,13S,16S,17R,18S)-3,13-diethyl-17,18-dihydroxy-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone (PubChem CID 11800428) has the molecular formula C25H35N5O8 and a molecular weight of 533.58 g/mol. Its IUPAC name is (3S,7R,10S,13S,16S,17R,18S)-3,13-diethyl-17,18-dihydroxy-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone.

Molecular Properties

Compound Name(3S,7R,10S,13S,16S,17R,18S)-3,13-diethyl-17,18-dihydroxy-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
PubChem CID11800428
Molecular FormulaC25H35N5O8
Molecular Weight533.58 g/mol
Exact Mass533.25
IUPAC Name(3S,7R,10S,13S,16S,17R,18S)-3,13-diethyl-17,18-dihydroxy-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
SMILESCC[C@@H]1NC(=O)[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)[C@H](CC)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C25H35N5O8/c1-3-14-22(35)29-17(12-31)23(36)28-16(13-8-6-5-7-9-13)10-19(33)26-15(4-2)25(38)30-11-18(32)21(34)20(30)24(37)27-14/h5-9,14-18,20-21,31-32,34H,3-4,10-12H2,1-2H3,(H,26,33)(H,27,37)(H,28,36)(H,29,35)/t14-,15-,16+,17-,18-,20-,21-/m0/s1
InChIKeyJCSRRKJOTUNDKE-GVNFVFRUSA-N
XLogP-2.55
TPSA197.40 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 5-2.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (3S,7R,10S,13S,16S,17R,18S)-3,13-diethyl-17,18-dihydroxy-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,10S,13S,16S,17R,18S)-3,13-diethyl-17,18-dihydroxy-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone?
The IUPAC name of (3S,7R,10S,13S,16S,17R,18S)-3,13-diethyl-17,18-dihydroxy-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone (CID 11800428) is (3S,7R,10S,13S,16S,17R,18S)-3,13-diethyl-17,18-dihydroxy-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone.
What is the SMILES notation for (3S,7R,10S,13S,16S,17R,18S)-3,13-diethyl-17,18-dihydroxy-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone?
The canonical SMILES for (3S,7R,10S,13S,16S,17R,18S)-3,13-diethyl-17,18-dihydroxy-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone is CC[C@@H]1NC(=O)[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)[C@H](CC)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O.
What is the InChIKey of (3S,7R,10S,13S,16S,17R,18S)-3,13-diethyl-17,18-dihydroxy-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone?
The InChIKey is JCSRRKJOTUNDKE-GVNFVFRUSA-N. The full InChI is InChI=1S/C25H35N5O8/c1-3-14-22(35)29-17(12-31)23(36)28-16(13-8-6-5-7-9-13)10-19(33)26-15(4-2)25(38)30-11-18(32)21(34)20(30)24(37)27-14/h5-9,14-18,20-21,31-32,34H,3-4,10-12H2,1-2H3,(H,26,33)(H,27,37)(H,28,36)(H,29,35)/t14-,15-,16+,17-,18-,20-,21-/m0/s1.
What are the key properties of (3S,7R,10S,13S,16S,17R,18S)-3,13-diethyl-17,18-dihydroxy-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone?
(3S,7R,10S,13S,16S,17R,18S)-3,13-diethyl-17,18-dihydroxy-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone has a molecular weight of 533.58 g/mol, XLogP of -2.55, 4 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,10S,13S,16S,17R,18S)-3,13-diethyl-17,18-dihydroxy-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone is sourced from PubChem (CID 11800428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).